Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 3.710 0.9904 0.0000 -0.1385 0.850 a* - 0.527 c* 2.933 0.0000 1.0000 0.0000 b* 3.035 0.1385 0.0000 0.9904 0.171 a* + 0.985 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20191107 | 20160611 | 3.10 | 0.2000 0.2410 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.03 % favored = 94.96 % Rotamer outliers = 0.39 % C-beta deviations = 1 Clashscore = 6.94 RMS(bonds) = 0.0039 RMS(angles) = 0.65 MolProbity score = 1.73 Resolution = 3.10 R-work = 0.2000 R-free = 0.2410
Additional analysis:
Number of waters = 0 <B> (all atoms) = 63.05 ( sd = 20.50 ) for 30730 non-hydrogen atoms <B> (protein) = 62.49 ( sd = 20.11 ) for 30056 non-hydrogen atoms <B> (water) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms <B> (others) = 87.98 ( sd = 22.46 ) for 674 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 23.98 / 224.86 B min/max (protein non-hydrogen atoms) = 23.98 / 224.86 B min/max (water non-hydrogen atoms) = 0.00 / 0.00 B min/max (other non-hydrogen atoms) = 35.75 / 146.31
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.57 % favored = 93.91 % Rotamer outliers = 8.33 % C-beta deviations = 6 Clashscore = 5.21 RMS(bonds) = 0.0124 RMS(angles) = 1.66 MolProbity score = 2.38 Resolution = 3.10 R-work = 0.1864 R-free = 0.2125
Additional analysis:
Number of waters = 274 <B> (all atoms) = 70.36 ( sd = 14.69 ) for 31004 non-hydrogen atoms <B> (protein) = 70.16 ( sd = 14.36 ) for 30056 non-hydrogen atoms <B> (water) = 50.13 ( sd = 11.75 ) for 274 non-hydrogen atoms <B> (others) = 87.41 ( sd = 14.64 ) for 674 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 17.42 / 138.62 B min/max (protein non-hydrogen atoms) = 45.09 / 138.62 B min/max (water non-hydrogen atoms) = 17.42 / 104.53 B min/max (other non-hydrogen atoms) = 50.26 / 117.07
Refinement progression:
Results:
File | Remark |
6L8Q_aB_refine.01_04_refine.pdb.gz | exact refinement commands are in header |
6L8Q_aB_refine.01_04_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
6L8Q_aB_refine.01_04_BUSTER_model.cif.gz | including any non-standard compound restraints |
6L8Q_aB_refine.01_04_BUSTER_refln.cif.gz |