Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 2.269 0.9809 0.0000 0.1945 a* - 0.014 c* 2.056 0.0000 1.0000 0.0000 b* 2.035 -0.1945 0.0000 0.9809 -0.444 a* + 0.896 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20200315 | 20200304 | 2.15 | 0.1740 0.2780 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 1.32 % favored = 95.70 % Rotamer outliers = 1.14 % C-beta deviations = 0 Clashscore = 6.12 RMS(bonds) = 0.0138 RMS(angles) = 1.85 MolProbity score = 1.68 Resolution = 2.15 R-work = 0.1740 R-free = 0.2780
Additional analysis:
Number of waters = 336 <B> (all atoms) = 34.34 ( sd = 10.63 ) for 2736 non-hydrogen atoms <B> (protein) = 33.29 ( sd = 10.12 ) for 2370 non-hydrogen atoms <B> (water) = 41.09 ( sd = 11.04 ) for 336 non-hydrogen atoms <B> (others) = 41.09 ( sd = 15.61 ) for 30 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 17.42 / 96.84 B min/max (protein non-hydrogen atoms) = 18.35 / 96.84 B min/max (water non-hydrogen atoms) = 17.42 / 94.31 B min/max (other non-hydrogen atoms) = 31.58 / 61.03
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.99 % favored = 94.70 % Rotamer outliers = 1.52 % C-beta deviations = 0 Clashscore = 4.22 RMS(bonds) = 0.0114 RMS(angles) = 1.57 MolProbity score = 1.71 Resolution = 2.15 R-work = 0.1773 R-free = 0.2524
Additional analysis:
Number of waters = 280 <B> (all atoms) = 34.12 ( sd = 8.52 ) for 2680 non-hydrogen atoms <B> (protein) = 33.02 ( sd = 7.52 ) for 2370 non-hydrogen atoms <B> (water) = 42.54 ( sd = 10.10 ) for 280 non-hydrogen atoms <B> (others) = 42.15 ( sd = 17.59 ) for 30 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 18.52 / 87.68 B min/max (protein non-hydrogen atoms) = 18.52 / 65.38 B min/max (water non-hydrogen atoms) = 21.41 / 87.68 B min/max (other non-hydrogen atoms) = 31.66 / 60.55
Refinement progression:
Results:
File | Remark |
5REN_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
5REN_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
5REN_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
5REN_aB_refine.01_03_BUSTER_refln.cif.gz |