Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 1.774 0.9677 0.0000 -0.2522 0.982 a* - 0.187 c* 1.490 0.0000 1.0000 0.0000 b* 1.471 0.2522 0.0000 0.9677 0.584 a* + 0.812 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20200315 | 20200305 | 1.50 | 0.1850 0.2210 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.33 % favored = 97.68 % Rotamer outliers = 0.38 % C-beta deviations = 0 Clashscore = 3.60 RMS(bonds) = 0.0130 RMS(angles) = 1.80 MolProbity score = 1.22 Resolution = 1.50 R-work = 0.1850 R-free = 0.2210
Additional analysis:
Number of waters = 335 <B> (all atoms) = 21.42 ( sd = 7.97 ) for 2724 non-hydrogen atoms <B> (protein) = 19.92 ( sd = 6.73 ) for 2370 non-hydrogen atoms <B> (water) = 31.79 ( sd = 8.61 ) for 335 non-hydrogen atoms <B> (others) = 28.25 ( sd = 5.07 ) for 19 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 10.63 / 59.36 B min/max (protein non-hydrogen atoms) = 10.63 / 59.36 B min/max (water non-hydrogen atoms) = 11.68 / 53.03 B min/max (other non-hydrogen atoms) = 23.86 / 40.12
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.33 % favored = 98.34 % Rotamer outliers = 1.14 % C-beta deviations = 0 Clashscore = 2.54 RMS(bonds) = 0.0112 RMS(angles) = 1.57 MolProbity score = 1.08 Resolution = 1.50 R-work = 0.1859 R-free = 0.2238
Additional analysis:
Number of waters = 346 <B> (all atoms) = 23.51 ( sd = 8.22 ) for 2735 non-hydrogen atoms <B> (protein) = 21.70 ( sd = 6.20 ) for 2370 non-hydrogen atoms <B> (water) = 35.55 ( sd = 9.96 ) for 346 non-hydrogen atoms <B> (others) = 29.60 ( sd = 5.35 ) for 19 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 7.46 / 68.91 B min/max (protein non-hydrogen atoms) = 13.30 / 50.66 B min/max (water non-hydrogen atoms) = 7.46 / 68.91 B min/max (other non-hydrogen atoms) = 24.45 / 39.28
Refinement progression:
Results:
File | Remark |
5RF3_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
5RF3_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
5RF3_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
5RF3_aB_refine.01_03_BUSTER_refln.cif.gz |