Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 1.867 0.9865 0.0000 0.1636 0.997 a* - 0.083 c* 1.878 0.0000 1.0000 0.0000 b* 1.875 -0.1636 0.0000 0.9865 -0.127 a* + 0.992 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20030725 | 20030101 | 1.90 | 0.2110 0.2590 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 1.50 % favored = 94.49 % Rotamer outliers = 6.36 % C-beta deviations = 0 Clashscore = 19.66 RMS(bonds) = 0.0133 RMS(angles) = 1.77 MolProbity score = 2.78 Resolution = 1.90 R-work = 0.2110 R-free = 0.2590
Additional analysis:
Number of waters = 300 <B> (all atoms) = 28.66 ( sd = 15.23 ) for 4975 non-hydrogen atoms <B> (protein) = 28.33 ( sd = 15.49 ) for 4675 non-hydrogen atoms <B> (water) = 33.79 ( sd = 8.98 ) for 300 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 7.54 / 113.80 B min/max (protein non-hydrogen atoms) = 7.54 / 113.80 B min/max (water non-hydrogen atoms) = 12.38 / 51.05 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 97.33 % Rotamer outliers = 4.62 % C-beta deviations = 8 Clashscore = 5.40 RMS(bonds) = 0.0114 RMS(angles) = 1.60 MolProbity score = 1.92 Resolution = 1.91 R-work = 0.2052 R-free = 0.2394
Additional analysis:
Number of waters = 415 <B> (all atoms) = 27.40 ( sd = 11.59 ) for 5090 non-hydrogen atoms <B> (protein) = 26.54 ( sd = 11.13 ) for 4675 non-hydrogen atoms <B> (water) = 37.07 ( sd = 12.16 ) for 415 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 9.08 / 79.37 B min/max (protein non-hydrogen atoms) = 9.08 / 76.43 B min/max (water non-hydrogen atoms) = 13.67 / 79.37 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Refinement progression:
Results:
File | Remark |
1UJ1_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
1UJ1_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
1UJ1_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
1UJ1_aB_refine.01_04_BUSTER_refln.cif.gz |