Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
2.441 1.0000 0.0000 0.0000 a*
2.441 0.0000 1.0000 0.0000 b*
2.413 0.0000 0.0000 1.0000 c*
| Date deposited | Date data collection | Resolution | R, Rfree |
| 20200221 | 20200217 | 2.45 | 0.1960 0.2380 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.00 %
favored = 96.44 %
Rotamer outliers = 4.60 %
C-beta deviations = 0
Clashscore = 5.07
RMS(bonds) = 0.0084
RMS(angles) = 1.21
MolProbity score = 2.01
Resolution = 2.45
R-work = 0.1960
R-free = 0.2380
Additional analysis:
Number of waters = 80 <B> (all atoms) = 64.83 ( sd = 16.96 ) for 6556 non-hydrogen atoms <B> (protein) = 64.68 ( sd = 16.90 ) for 6419 non-hydrogen atoms <B> (water) = 58.07 ( sd = 6.86 ) for 80 non-hydrogen atoms <B> (others) = 91.40 ( sd = 7.54 ) for 57 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 37.51 / 150.60 B min/max (protein non-hydrogen atoms) = 37.51 / 150.60 B min/max (water non-hydrogen atoms) = 45.48 / 75.97 B min/max (other non-hydrogen atoms) = 77.33 / 111.98
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.13 %
favored = 97.08 %
Rotamer outliers = 5.03 %
C-beta deviations = 3
Clashscore = 2.69
RMS(bonds) = 0.0123
RMS(angles) = 1.53
MolProbity score = 1.75
Resolution = 2.45
R-work = 0.1972
R-free = 0.2300
Additional analysis:
Number of waters = 300 <B> (all atoms) = 69.94 ( sd = 18.53 ) for 6776 non-hydrogen atoms <B> (protein) = 69.66 ( sd = 18.64 ) for 6419 non-hydrogen atoms <B> (water) = 70.32 ( sd = 12.04 ) for 300 non-hydrogen atoms <B> (others) = 99.60 ( sd = 2.36 ) for 57 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 30.36 / 154.91 B min/max (protein non-hydrogen atoms) = 42.14 / 154.91 B min/max (water non-hydrogen atoms) = 30.36 / 117.24 B min/max (other non-hydrogen atoms) = 93.57 / 103.42
Refinement progression:
 |
Results:
| File | Remark |
| 6M0J_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
| 6M0J_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
| 6M0J_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
| 6M0J_aB_refine.01_03_BUSTER_refln.cif.gz |