Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 2.176 1.0000 0.0000 0.0000 a* 1.907 0.0000 1.0000 0.0000 b* 1.974 0.0000 0.0000 1.0000 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20170525 | 20151203 | 2.00 | 0.1910 0.2220 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 97.35 % Rotamer outliers = 0.34 % C-beta deviations = 1 Clashscore = 4.32 RMS(bonds) = 0.0050 RMS(angles) = 1.05 MolProbity score = 1.34 Resolution = 2.00 R-work = 0.1910 R-free = 0.2220
Additional analysis:
Number of waters = 411 <B> (all atoms) = 27.77 ( sd = 10.29 ) for 3271 non-hydrogen atoms <B> (protein) = 25.65 ( sd = 8.54 ) for 2703 non-hydrogen atoms <B> (water) = 35.48 ( sd = 10.68 ) for 411 non-hydrogen atoms <B> (others) = 44.00 ( sd = 12.41 ) for 157 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 5.55 / 75.33 B min/max (protein non-hydrogen atoms) = 10.73 / 69.85 B min/max (water non-hydrogen atoms) = 5.55 / 63.02 B min/max (other non-hydrogen atoms) = 18.83 / 75.33
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 96.47 % Rotamer outliers = 1.03 % C-beta deviations = 2 Clashscore = 1.80 RMS(bonds) = 0.0120 RMS(angles) = 1.63 MolProbity score = 1.18 Resolution = 2.00 R-work = 0.1833 R-free = 0.2236
Additional analysis:
Number of waters = 448 <B> (all atoms) = 27.10 ( sd = 10.59 ) for 3308 non-hydrogen atoms <B> (protein) = 24.18 ( sd = 7.48 ) for 2703 non-hydrogen atoms <B> (water) = 38.23 ( sd = 12.41 ) for 448 non-hydrogen atoms <B> (others) = 45.67 ( sd = 10.70 ) for 157 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 6.80 / 78.18 B min/max (protein non-hydrogen atoms) = 6.80 / 56.96 B min/max (water non-hydrogen atoms) = 7.89 / 78.18 B min/max (other non-hydrogen atoms) = 23.85 / 62.65
Refinement progression:
Results:
File | Remark |
5VYH_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
5VYH_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
5VYH_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
5VYH_aB_refine.01_03_BUSTER_refln.cif.gz |