Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 2.117 0.8950 0.0000 0.4461 a* + 0.020 c* 2.112 0.0000 1.0000 0.0000 b* 2.075 -0.4461 0.0000 0.8950 -0.645 a* + 0.764 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20200126 | 20200112 | 2.16 | 0.2020 0.2350 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 97.05 % Rotamer outliers = 0.38 % C-beta deviations = 0 Clashscore = 5.03 RMS(bonds) = 0.0060 RMS(angles) = 0.97 MolProbity score = 1.43 Resolution = 2.16 R-work = 0.2020 R-free = 0.2350
Additional analysis:
Number of waters = 84 <B> (all atoms) = 42.82 ( sd = 11.47 ) for 2500 non-hydrogen atoms <B> (protein) = 42.68 ( sd = 11.53 ) for 2387 non-hydrogen atoms <B> (water) = 44.24 ( sd = 7.65 ) for 84 non-hydrogen atoms <B> (others) = 50.35 ( sd = 12.20 ) for 29 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 16.91 / 89.99 B min/max (protein non-hydrogen atoms) = 16.91 / 89.99 B min/max (water non-hydrogen atoms) = 27.37 / 63.41 B min/max (other non-hydrogen atoms) = 30.76 / 70.02
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 % favored = 97.70 % Rotamer outliers = 3.02 % C-beta deviations = 0 Clashscore = 2.93 RMS(bonds) = 0.0119 RMS(angles) = 1.53 MolProbity score = 1.51 Resolution = 2.16 R-work = 0.1837 R-free = 0.2233
Additional analysis:
Number of waters = 90 <B> (all atoms) = 44.23 ( sd = 12.60 ) for 2506 non-hydrogen atoms <B> (protein) = 43.92 ( sd = 12.56 ) for 2387 non-hydrogen atoms <B> (water) = 50.90 ( sd = 12.47 ) for 90 non-hydrogen atoms <B> (others) = 49.41 ( sd = 8.37 ) for 29 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 22.23 / 101.07 B min/max (protein non-hydrogen atoms) = 22.23 / 101.07 B min/max (water non-hydrogen atoms) = 26.09 / 93.92 B min/max (other non-hydrogen atoms) = 36.01 / 60.77
Refinement progression:
Results:
File | Remark |
6LU7_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
6LU7_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
6LU7_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
6LU7_aB_refine.01_03_BUSTER_refln.cif.gz |