Content:
Diffraction limits & principal axes of ellipsoid fitted to diffraction cut-off surface: 1.969 1.0000 0.0000 0.0000 a* 1.969 0.0000 1.0000 0.0000 b* 1.969 0.0000 0.0000 1.0000 c*
Date deposited | Date data collection | Resolution | R, Rfree |
20060427 | 20040825 | 2.00 | 0.1750 0.2410 |
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 1.01 % favored = 97.64 % Rotamer outliers = 4.21 % C-beta deviations = 3 Clashscore = 6.71 RMS(bonds) = 0.0192 RMS(angles) = 1.75 MolProbity score = 1.92 Resolution = 2.00 R-work = 0.1750 R-free = 0.2410
Additional analysis:
Number of waters = 162 <B> (all atoms) = 23.75 ( sd = 7.05 ) for 2494 non-hydrogen atoms <B> (protein) = 23.01 ( sd = 6.25 ) for 2332 non-hydrogen atoms <B> (water) = 34.38 ( sd = 8.80 ) for 162 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 10.69 / 54.11 B min/max (protein non-hydrogen atoms) = 10.69 / 48.37 B min/max (water non-hydrogen atoms) = 12.01 / 54.11 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Molprobity (CCP4 7.0 version) summary:
Ramachandran outliers = 0.34 % favored = 97.64 % Rotamer outliers = 3.07 % C-beta deviations = 1 Clashscore = 3.68 RMS(bonds) = 0.0118 RMS(angles) = 1.57 MolProbity score = 1.60 Resolution = 2.00 R-work = 0.1787 R-free = 0.2168
Additional analysis:
Number of waters = 199 <B> (all atoms) = 27.51 ( sd = 9.47 ) for 2531 non-hydrogen atoms <B> (protein) = 26.40 ( sd = 8.36 ) for 2332 non-hydrogen atoms <B> (water) = 40.47 ( sd = 11.68 ) for 199 non-hydrogen atoms <B> (others) = 0.00 ( sd = 0.00 ) for 0 non-hydrogen atoms B min/max (all non-hydrogen atoms) = 12.22 / 73.38 B min/max (protein non-hydrogen atoms) = 12.22 / 57.35 B min/max (water non-hydrogen atoms) = 13.37 / 73.38 B min/max (other non-hydrogen atoms) = 0.00 / 0.00
Refinement progression:
Results:
File | Remark |
2GT8_aB_refine.01_03_refine.pdb.gz | exact refinement commands are in header |
2GT8_aB_refine.01_03_refine.mtz.gz | including original deposited data and several re-refinement map coefficients |
2GT8_aB_refine.01_03_BUSTER_model.cif.gz | including any non-standard compound restraints |
2GT8_aB_refine.01_03_BUSTER_refln.cif.gz |