Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
1.993 1.0000 0.0000 0.0000 a*
1.637 0.0000 1.0000 0.0000 b*
1.634 0.0000 0.0000 1.0000 c*
| Date deposited | Date data collection | Resolution | R, Rfree |
| 20200227 | 20200225 | 1.70 | 0.1600 0.2050 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 %
favored = 98.17 %
Rotamer outliers = 0.50 %
C-beta deviations = 0
Clashscore = 2.90
RMS(bonds) = 0.0036
RMS(angles) = 0.94
MolProbity score = 1.08
Resolution = 1.70
R-work = 0.1600
R-free = 0.2050
Additional analysis:
Number of waters = 664 <B> (all atoms) = 21.21 ( sd = 11.92 ) for 4683 non-hydrogen atoms <B> (protein) = 19.30 ( sd = 11.08 ) for 3939 non-hydrogen atoms <B> (water) = 31.07 ( sd = 11.31 ) for 664 non-hydrogen atoms <B> (others) = 33.32 ( sd = 10.46 ) for 80 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 5.20 / 76.18 B min/max (protein non-hydrogen atoms) = 5.20 / 70.74 B min/max (water non-hydrogen atoms) = 7.80 / 76.18 B min/max (other non-hydrogen atoms) = 11.14 / 58.64
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 %
favored = 98.57 %
Rotamer outliers = 0.50 %
C-beta deviations = 0
Clashscore = 1.64
RMS(bonds) = 0.0123
RMS(angles) = 1.54
MolProbity score = 0.91
Resolution = 1.70
R-work = 0.1799
R-free = 0.2021
Additional analysis:
Number of waters = 726 <B> (all atoms) = 22.56 ( sd = 12.70 ) for 4745 non-hydrogen atoms <B> (protein) = 20.22 ( sd = 11.34 ) for 3939 non-hydrogen atoms <B> (water) = 33.64 ( sd = 12.99 ) for 726 non-hydrogen atoms <B> (others) = 37.32 ( sd = 12.90 ) for 80 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 5.27 / 102.28 B min/max (protein non-hydrogen atoms) = 5.27 / 74.20 B min/max (water non-hydrogen atoms) = 7.20 / 102.28 B min/max (other non-hydrogen atoms) = 11.97 / 80.00
Refinement progression:
 |
Results:
| File | Remark |
| 6VYO_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
| 6VYO_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
| 6VYO_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
| 6VYO_aB_refine.01_04_BUSTER_refln.cif.gz |