Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
2.154 1.0000 0.0000 0.0000 0.964 a* - 0.267 c*
2.175 0.0000 1.0000 0.0000 b*
2.165 0.0000 0.0000 1.0000 c*
| Date deposited | Date data collection | Resolution | R, Rfree |
| 20030814 | 20030716 | 2.20 | 0.2260 0.2530 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 2.67 %
favored = 91.00 %
Rotamer outliers = 11.78 %
C-beta deviations = 5
Clashscore = 19.03
RMS(bonds) = 0.0207
RMS(angles) = 2.32
MolProbity score = 3.11
Resolution = 2.20
R-work = 0.2260
R-free = 0.2530
Additional analysis:
Number of waters = 80 <B> (all atoms) = 34.45 ( sd = 16.85 ) for 4752 non-hydrogen atoms <B> (protein) = 34.45 ( sd = 16.92 ) for 4672 non-hydrogen atoms <B> (water) = 34.59 ( sd = 12.05 ) for 80 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 5.14 / 98.83 B min/max (protein non-hydrogen atoms) = 5.14 / 98.83 B min/max (water non-hydrogen atoms) = 14.22 / 65.27 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.50 %
favored = 94.83 %
Rotamer outliers = 9.07 %
C-beta deviations = 3
Clashscore = 4.65
RMS(bonds) = 0.0118
RMS(angles) = 1.60
MolProbity score = 2.32
Resolution = 2.21
R-work = 0.2260
R-free = 0.2497
Additional analysis:
Number of waters = 203 <B> (all atoms) = 36.11 ( sd = 15.01 ) for 4875 non-hydrogen atoms <B> (protein) = 35.91 ( sd = 14.59 ) for 4672 non-hydrogen atoms <B> (water) = 40.64 ( sd = 22.24 ) for 203 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 9.03 / 300.00 B min/max (protein non-hydrogen atoms) = 13.41 / 94.25 B min/max (water non-hydrogen atoms) = 9.03 / 300.00 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Refinement progression:
 |
Results:
| File | Remark |
| 1UK2_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
| 1UK2_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
| 1UK2_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
| 1UK2_aB_refine.01_04_BUSTER_refln.cif.gz |