Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 1.431 0.9030 0.0000 -0.4296 0.965 a* - 0.262 c* 1.460 0.0000 1.0000 0.0000 b* 1.319 0.4296 0.0000 0.9030 0.812 a* + 0.584 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20200303 | 20200226 | 1.31 | 0.1800 0.2120 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.33 % favored = 97.68 % Rotamer outliers = 1.13 % C-beta deviations = 1 Clashscore = 5.88 RMS(bonds) = 0.0133 RMS(angles) = 1.84 MolProbity score = 1.43 Resolution = 1.31 R-work = 0.1800 R-free = 0.2120
Additional analysis:
Number of waters = 332 <B> (all atoms) = 18.35 ( sd = 6.73 ) for 2740 non-hydrogen atoms <B> (protein) = 17.36 ( sd = 6.08 ) for 2381 non-hydrogen atoms <B> (water) = 27.69 ( sd = 11.78 ) for 332 non-hydrogen atoms <B> (others) = 37.80 ( sd = 26.20 ) for 27 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 9.53 / 75.37 B min/max (protein non-hydrogen atoms) = 9.57 / 56.34 B min/max (water non-hydrogen atoms) = 9.53 / 75.37 B min/max (other non-hydrogen atoms) = 15.78 / 69.23
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.33 % favored = 98.68 % Rotamer outliers = 0.38 % C-beta deviations = 0 Clashscore = 2.73 RMS(bonds) = 0.0117 RMS(angles) = 1.56 MolProbity score = 1.06 Resolution = 1.31 R-work = 0.1984 R-free = 0.2134
Additional analysis:
Number of waters = 350 <B> (all atoms) = 20.40 ( sd = 7.24 ) for 2758 non-hydrogen atoms <B> (protein) = 19.77 ( sd = 6.69 ) for 2381 non-hydrogen atoms <B> (water) = 26.40 ( sd = 12.65 ) for 350 non-hydrogen atoms <B> (others) = 24.93 ( sd = 10.84 ) for 27 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 9.00 / 65.70 B min/max (protein non-hydrogen atoms) = 11.05 / 57.85 B min/max (water non-hydrogen atoms) = 9.00 / 65.70 B min/max (other non-hydrogen atoms) = 14.67 / 30.57
Refinement progression:
Results:
File | Remark |
5R82_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
5R82_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
5R82_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
5R82_aB_refine.01_03_BUSTER_refln.cif.gz |