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<DIV><FONT size=2>Dear Sir,</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>I get eden_flat_XX.Ypc.mtz file from SHARP then use the
eden_flat_XX.Ypc.mtz to CCP4/ARP/wARP. The results from SHARP-ARP/wARP and
CCP4-ARP/wARP is very different. I don't know how to explain. The result from
SHARP-ARP/wARP that R value low stage by stage and Rfree range around: 0.304
~0.330. But the result from CCP4-ARP/wARP that R value low stage by stage but
the Rfree increase even Rfree value is very high. Could you tell me what's
wrong?</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Thanks in advanced.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>cholien.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT color=#0000ff><STRONG>(1)SHARP-ARP/wARP</STRONG></FONT></DIV>
<DIV><FONT size=2>24792 reflections ( 99.25 % complete ) and 0
restraint used, for refining 5891 atoms.<BR> Observations/parameters ratio
is 1.05 (~<B>1.05</B> with restraints).<BR><BR>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2> <U>Starting model</U> : R = <B>0.322</B> (Rfree = <B>0.319</B>)
</FONT></PRE><BR><FONT size=2>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2> Cycle <B> 1</B> : After refmac [0.50|1.00]: R = <B>0.283</B> (Rfree = <B>0.304</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle <B> 2</B> : After refmac [0.50|1.00]: R = <B>0.269</B> (Rfree = <B>0.305</B>)
Found 38 (38 requested) and removed 21 (21 requested) atoms.
Cycle <B> 3</B> : After refmac [0.50|1.00]: R = <B>0.259</B> (Rfree = <B>0.308</B>)
Found 38 (38 requested) and removed 22 (22 requested) atoms.
Cycle <B> 4</B> : After refmac [0.50|1.00]: R = <B>0.253</B> (Rfree = <B>0.309</B>)
Found 39 (39 requested) and removed 25 (25 requested) atoms.
Cycle <B> 5</B> : After refmac [0.50|1.00]: R = <B>0.246</B> (Rfree = <B>0.313</B>)
Found 39 (39 requested) and removed 26 (26 requested) atoms.
Cycle <B> 6</B> : After refmac [0.50|1.00]: R = <B>0.240</B> (Rfree = <B>0.309</B>)
Found 39 (39 requested) and removed 28 (28 requested) atoms.
Cycle <B> 7</B> : After refmac [0.50|1.00]: R = <B>0.236</B> (Rfree = <B>0.310</B>)
Found 39 (39 requested) and removed 29 (29 requested) atoms.
Cycle <B> 8</B> : After refmac [0.50|1.00]: R = <B>0.234</B> (Rfree = <B>0.313</B>)
Found 39 (39 requested) and removed 30 (30 requested) atoms.
Cycle <B> 9</B> : After refmac [0.50|1.00]: R = <B>0.230</B> (Rfree = <B>0.309</B>)
Found 39 (39 requested) and removed 31 (31 requested) atoms.
Cycle <B> 10</B> : After refmac [0.50|1.00]: R = <B>0.228</B> (Rfree = <B>0.314</B>)
Found 39 (39 requested) and removed 31 (31 requested) atoms.
</FONT></PRE><BR><FONT size=2>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2> Building Cycle <B><U>1</U></B>
Round <U>1</U> : <B>74</B> peptides in <B>16</B> chains.
Round <U>2</U> : <B>67</B> peptides in <B>14</B> chains.
Chains <B>7</B>, Residues <B>33</B> [out of 668], Connectivity Index 0.58
</FONT></PRE><BR><FONT size=2>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2> Cycle <B> 11</B> : After refmac [0.60|0.95]: R = <B>0.252</B> (Rfree = <B>0.333</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 12</B> : After refmac [0.72|0.95]: R = <B>0.238</B> (Rfree = <B>0.325</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 13</B> : After refmac [0.86|0.95]: R = <B>0.232</B> (Rfree = <B>0.326</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 14</B> : After refmac [0.95|0.95]: R = <B>0.229</B> (Rfree = <B>0.322</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 15</B> : After refmac [0.95|0.95]: R = <B>0.237</B> (Rfree = <B>0.326</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 16</B> : After refmac [0.95|0.95]: R = <B>0.235</B> (Rfree = <B>0.327</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle <B> 17</B> : After refmac [0.95|0.95]: R = <B>0.234</B> (Rfree = <B>0.326</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle <B> 18</B> : After refmac [0.95|0.95]: R = <B>0.241</B> (Rfree = <B>0.331</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle <B> 19</B> : After refmac [0.95|0.95]: R = <B>0.245</B> (Rfree = <B>0.331</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
Cycle <B> 20</B> : After refmac [0.95|0.95]: R = <B>0.241</B> (Rfree = <B>0.329</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.
</FONT></PRE><BR><FONT size=2>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2> Building Cycle <B><U>2</U></B>
Round <U>1</U> : <B>65</B> peptides in <B>15</B> chains.
Round <U>2</U> : <B>65</B> peptides in <B>14</B> chains.
Chains <B>7</B>, Residues <B>31</B> [out of 668], Connectivity Index 0.57
</FONT></PRE><BR><FONT size=2>
<HR noShade SIZE=1>
<BR></FONT><PRE><FONT size=2>
Note: Switching side-chain docking <B>ON</B> for next building cycle.
</FONT></PRE><BR><PRE><FONT size=2> Cycle <B> 21</B> : After refmac [0.95|0.95]: R = <B>0.258</B> (Rfree = <B>0.338</B>)
Found 36 (36 requested) and removed 18 (18 requested) atoms.
Cycle <B> 22</B> : After refmac [0.95|0.95]: R = <B>0.254</B> (Rfree = <B>0.335</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 23</B> : After refmac [0.95|0.95]: R = <B>0.257</B> (Rfree = <B>0.340</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 24</B> : After refmac [0.95|0.95]: R = <B>0.246</B> (Rfree = <B>0.335</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 25</B> : After refmac [0.95|0.95]: R = <B>0.255</B> (Rfree = <B>0.335</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 26</B> : After refmac [0.95|0.95]: R = <B>0.244</B> (Rfree = <B>0.334</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 27</B> : After refmac [0.95|0.95]: R = <B>0.245</B> (Rfree = <B>0.329</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 28</B> : After refmac [0.95|0.95]: R = <B>0.254</B> (Rfree = <B>0.334</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 29</B> : After refmac [0.95|0.95]: R = <B>0.250</B> (Rfree = <B>0.328</B>)
Found 37 (37 requested) and removed 18 (18 requested) atoms.
Cycle <B> 30</B> : After refmac [0.95|0.95]: R = <B>0.241</B> (Rfree = <B>0.330</B>)
Found 38 (38 requested) and removed 19 (19 requested) atoms.</FONT></PRE><PRE><FONT color=#0000ff><STRONG>(2)CCP4-ARP/wARP</STRONG></FONT></PRE><PRE><FONT size=2> 24771 reflections ( 99.25 % complete ), for refining 6148 atoms.<BR> Observations/parameters ratio is 1.01<BR>------------------------------------------------------<BR> Starting model: R = 0.405 (Rfree = 0.390). <BR>------------------------------------------------------<BR> Cycle 0: After refmac, R = 0.314 (Rfree = 0.427).<BR> Found 39 (39 requested) and removed 36 (36 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 0<BR> Round 1: 41 peptides in 9 chains.<BR> Round 2: 28 peptides in 6 chains.<BR> Chains 6, Residues 22, Connectivity Index 0.57<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 120 restraints for refining 5989 atoms.<BR> Observations/parameters ratio is 1.03<BR>------------------------------------------------------<BR> Cycle 1: After refmac, R = 0.301 (Rfree = 0.461).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 2: After refmac, R = 0.285 (Rfree = 0.481).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 3: After refmac, R = 0.275 (Rfree = 0.494).<BR> Found 39 (39 requested) and removed 19 (19 requested) atoms.<BR> Cycle 4: After refmac, R = 0.267 (Rfree = 0.502).<BR> Found 32 (39 requested) and removed 19 (19 requested) atoms.<BR> Cycle 5: After refmac, R = 0.262 (Rfree = 0.509).<BR> Found 22 (39 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 1<BR> Round 1: 47 peptides in 11 chains.<BR> Round 2: 43 peptides in 10 chains.<BR> Chains 3, Residues 13, Connectivity Index 0.53<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 69 restraints for refining 5956 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 6: After refmac, R = 0.265 (Rfree = 0.521).<BR> Found 36 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 7: After refmac, R = 0.260 (Rfree = 0.529).<BR> Found 32 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 8: After refmac, R = 0.256 (Rfree = 0.537).<BR> Found 22 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 9: After refmac, R = 0.254 (Rfree = 0.545).<BR> Found 25 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 10: After refmac, R = 0.252 (Rfree = 0.550).<BR> Found 23 (38 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 2<BR> Round 1: 36 peptides in 9 chains.<BR> Round 2: 37 peptides in 8 chains.<BR> Chains 3, Residues 15, Connectivity Index 0.57<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 75 restraints for refining 5939 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 11: After refmac, R = 0.256 (Rfree = 0.557).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 12: After refmac, R = 0.253 (Rfree = 0.562).<BR> Found 14 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 13: After refmac, R = 0.256 (Rfree = 0.559).<BR> Found 21 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 14: After refmac, R = 0.253 (Rfree = 0.565).<BR> Found 23 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 15: After refmac, R = 0.251 (Rfree = 0.571).<BR> Found 21 (38 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 3<BR> Round 1: 42 peptides in 10 chains.<BR> Round 2: 43 peptides in 9 chains.<BR> Chains 6, Residues 29, Connectivity Index 0.58<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 113 restraints for refining 5927 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 16: After refmac, R = 0.256 (Rfree = 0.577).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 17: After refmac, R = 0.254 (Rfree = 0.580).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 18: After refmac, R = 0.253 (Rfree = 0.585).<BR> Found 27 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 19: After refmac, R = 0.251 (Rfree = 0.588).<BR> Found 21 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 20: After refmac, R = 0.251 (Rfree = 0.592).<BR> Found 26 (38 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 4<BR> Round 1: 31 peptides in 7 chains.<BR> Round 2: 33 peptides in 7 chains.<BR> Chains 5, Residues 23, Connectivity Index 0.58<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 99 restraints for refining 5952 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 21: After refmac, R = 0.253 (Rfree = 0.590).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 22: After refmac, R = 0.252 (Rfree = 0.594).<BR> Found 35 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 23: After refmac, R = 0.251 (Rfree = 0.596).<BR> Found 27 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 24: After refmac, R = 0.250 (Rfree = 0.597).<BR> Found 22 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 25: After refmac, R = 0.250 (Rfree = 0.599).<BR> Found 21 (38 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 5<BR> Round 1: 45 peptides in 10 chains.<BR> Round 2: 46 peptides in 10 chains.<BR> Chains 5, Residues 21, Connectivity Index 0.57<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 117 restraints for refining 5971 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 26: After refmac, R = 0.253 (Rfree = 0.603).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 27: After refmac, R = 0.251 (Rfree = 0.606).<BR> Found 26 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 28: After refmac, R = 0.251 (Rfree = 0.609).<BR> Found 25 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 29: After refmac, R = 0.250 (Rfree = 0.611).<BR> Found 26 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 30: After refmac, R = 0.254 (Rfree = 0.601).<BR> Found 5 (38 requested) and removed 19 (19 requested) atoms.<BR>------------------------------------------------------<BR> Building Cycle 6<BR> Round 1: 44 peptides in 10 chains.<BR> Round 2: 46 peptides in 9 chains.<BR> Chains 7, Residues 32, Connectivity Index 0.61<BR>------------------------------------------------------<BR> 24771 reflections ( 99.25 % complete ) and 168 restraints for refining 5960 atoms.<BR> Observations/parameters ratio is 1.04<BR>------------------------------------------------------<BR> Cycle 31: After refmac, R = 0.258 (Rfree = 0.611).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 32: After refmac, R = 0.255 (Rfree = 0.618).<BR> Found 38 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 33: After refmac, R = 0.255 (Rfree = 0.622).<BR> Found 18 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 34: After refmac, R = 0.255 (Rfree = 0.625).<BR> Found 18 (38 requested) and removed 19 (19 requested) atoms.<BR> Cycle 35: After refmac, R = 0.256 (Rfree = 0.630).<BR> Found 18 (38 requested) and removed 19 (19 requested) atoms.<BR>-----------------------------------------------------
</FONT></PRE></DIV></BODY></HTML>