Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface:
2.943 1.0000 0.0000 0.0000 a*
2.937 0.0000 1.0000 0.0000 b*
2.957 0.0000 0.0000 1.0000 c*
| Date deposited | Date data collection | Resolution | R, Rfree |
| 20181227 | 20180317 | 3.00 | 0.1880 0.2250 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.30 %
favored = 94.38 %
Rotamer outliers = 0.28 %
C-beta deviations = 0
Clashscore = 6.25
RMS(bonds) = 0.0123
RMS(angles) = 1.48
MolProbity score = 1.73
Resolution = 3.00
R-work = 0.1880
R-free = 0.2250
Additional analysis:
Number of waters = 0 <B> (all atoms) = 66.19 ( sd = 25.14 ) for 14135 non-hydrogen atoms <B> (protein) = 64.44 ( sd = 23.28 ) for 13347 non-hydrogen atoms <B> (water) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms <B> (others) = 95.87 ( sd = 35.07 ) for 788 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 27.00 / 182.56 B min/max (protein non-hydrogen atoms) = 27.00 / 182.56 B min/max (water non-hydrogen atoms) = 0.00 / 0.00 B min/max (other non-hydrogen atoms) = 27.42 / 179.53
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.18 %
favored = 95.68 %
Rotamer outliers = 6.22 %
C-beta deviations = 4
Clashscore = 3.34
RMS(bonds) = 0.0125
RMS(angles) = 1.65
MolProbity score = 2.03
Resolution = 2.97
R-work = 0.1861
R-free = 0.2015
Additional analysis:
Number of waters = 418 <B> (all atoms) = 70.75 ( sd = 21.62 ) for 14553 non-hydrogen atoms <B> (protein) = 70.00 ( sd = 21.32 ) for 13347 non-hydrogen atoms <B> (water) = 61.19 ( sd = 13.23 ) for 418 non-hydrogen atoms <B> (others) = 88.63 ( sd = 21.59 ) for 788 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 18.37 / 155.51 B min/max (protein non-hydrogen atoms) = 35.45 / 155.51 B min/max (water non-hydrogen atoms) = 18.37 / 119.34 B min/max (other non-hydrogen atoms) = 39.59 / 134.97
Refinement progression:
 |
Results:
| File | Remark |
| 6J11_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
| 6J11_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
| 6J11_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
| 6J11_aB_refine.01_04_BUSTER_refln.cif.gz |