Parameter | D1D2p97-CB-5083 |
---|---|
Bound ligand | CB-5083 |
Data collection | |
Space group | P21 |
Unit cell [a, b, c (Å)] | 127.4, 263.8, 164.1 |
Unit cell [α, β, γ (°)] | 90.0, 103.7, 90.0 |
Resolution | 50–3.75 (3.94–3.75)a |
Rmergeb | 11.8 (77.7) |
Completeness (%) | 83.9 (72.6) |
Total observation | 342,897 |
Unique reflections | 89,790 |
I/σ(I) | 9.9 (1.1) |
Rpim | 0.058 (0.500) |
CC (1/2) | 0.992 (0.239) |
Refinement statistics | |
Resolution (Å) | 3.77 |
Rfree (%) | 26.5 |
Rwork (%) | 22.2 |
Rmsd bond length (Å) | 0.008 |
Rmsd bond angle (°) | 1.289 |
Coordinate error (Å) | 0.729 |
Number of non-H atoms | 48,440 |
Number of residues | 6152 |
Number of solvent atoms | 33 |
Number of CB-5083 | 12 |
Ramachandran analysis | |
Most favored (%) | 87.4 |
Allowed (%) | 12.6 |
Disallowed (%) | 0 |
PDB code | 6MCK |
CC (1/2), correlation coefficient between intensities from random half-datasets; PDB, Protein Data Bank; Rmsd, root mean square deviation.
↵a Values in parentheses are for the highest resolution shells.
↵b Rmerge is defined as Σ|Ih,i − < Ih>|/ΣIh,i, where Ih,i is the intensity for ith observation of a reflection with Miller index h, and < Ih> is the mean intensity for all measured Ihs and Friedel pairs.