Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
2.937 1.0000 0.0000 0.0000 0.894 a* - 0.447 b*
2.937 0.0000 1.0000 0.0000 b*
2.958 0.0000 0.0000 1.0000 c*
| Date deposited | Date data collection | Resolution | R, Rfree |
| 20060428 | 20060101 | 2.70 | 0.1950 0.2560 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 2.03 %
favored = 92.15 %
Rotamer outliers = 4.79 %
C-beta deviations = 0
Clashscore = 30.57
RMS(bonds) = 0.0113
RMS(angles) = 1.55
MolProbity score = 2.97
Resolution = 2.70
R-work = 0.1950
R-free = 0.2560
Additional analysis:
Number of waters = 250 <B> (all atoms) = 30.89 ( sd = 14.98 ) for 3014 non-hydrogen atoms <B> (protein) = 29.95 ( sd = 14.43 ) for 2764 non-hydrogen atoms <B> (water) = 41.31 ( sd = 16.95 ) for 250 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 6.19 / 94.13 B min/max (protein non-hydrogen atoms) = 6.19 / 80.01 B min/max (water non-hydrogen atoms) = 7.04 / 94.13 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.29 %
favored = 95.93 %
Rotamer outliers = 7.35 %
C-beta deviations = 0
Clashscore = 6.73
RMS(bonds) = 0.0124
RMS(angles) = 1.55
MolProbity score = 2.31
Resolution = 3.00
R-work = 0.1863
R-free = 0.2636
Additional analysis:
Number of waters = 185 <B> (all atoms) = 30.53 ( sd = 13.33 ) for 2949 non-hydrogen atoms <B> (protein) = 30.75 ( sd = 13.34 ) for 2764 non-hydrogen atoms <B> (water) = 27.18 ( sd = 12.59 ) for 185 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 3.00 / 87.75 B min/max (protein non-hydrogen atoms) = 7.52 / 87.75 B min/max (water non-hydrogen atoms) = 3.00 / 71.01 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Refinement progression:
 |
Results:
| File | Remark |
| 2GTH_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
| 2GTH_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
| 2GTH_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
| 2GTH_aB_refine.01_03_BUSTER_refln.cif.gz |