Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 2.624 1.0000 0.0000 0.0000 a* 2.646 0.0000 1.0000 0.0000 b* 2.650 0.0000 0.0000 1.0000 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20200304 | 20200228 | 2.70 | 0.2580 0.2930 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 96.48 % Rotamer outliers = 0.00 % C-beta deviations = 0 Clashscore = 11.02 RMS(bonds) = 0.0050 RMS(angles) = 1.04 MolProbity score = 1.79 Resolution = 2.70 R-work = 0.2580 R-free = 0.2930
Additional analysis:
Number of waters = 130 <B> (all atoms) = 31.59 ( sd = 12.74 ) for 3949 non-hydrogen atoms <B> (protein) = 31.85 ( sd = 12.76 ) for 3819 non-hydrogen atoms <B> (water) = 24.03 ( sd = 9.51 ) for 130 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 6.30 / 80.12 B min/max (protein non-hydrogen atoms) = 8.56 / 80.12 B min/max (water non-hydrogen atoms) = 6.30 / 70.40 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.83 % favored = 97.31 % Rotamer outliers = 5.56 % C-beta deviations = 0 Clashscore = 2.42 RMS(bonds) = 0.0116 RMS(angles) = 1.52 MolProbity score = 1.72 Resolution = 2.70 R-work = 0.2297 R-free = 0.2830
Additional analysis:
Number of waters = 216 <B> (all atoms) = 44.78 ( sd = 21.60 ) for 4035 non-hydrogen atoms <B> (protein) = 45.59 ( sd = 21.74 ) for 3819 non-hydrogen atoms <B> (water) = 30.33 ( sd = 11.82 ) for 216 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 4.58 / 130.55 B min/max (protein non-hydrogen atoms) = 11.48 / 130.55 B min/max (water non-hydrogen atoms) = 4.58 / 79.61 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Refinement progression:
Results:
File | Remark |
6M3M_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
6M3M_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
6M3M_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
6M3M_aB_refine.01_04_BUSTER_refln.cif.gz |