Table 1 Data collection and refinement statistics
From: Molecular mechanism of a covalent allosteric inhibitor of SUMO E1 activating enzyme
SUMO E1APO(PDB:6CWZ) | SUMO E1COH000 complex(PDB:6CWY) | |
|---|---|---|
Data collection a | ||
Space group | P212121 | P212121 |
Cell dimensions | ||
a, b, c (Å) | 56.1, 115.4, 173.0 | 56.1, 116.0, 174.1 |
Resolution (Å) | 50–3.10 (3.21–3.10)b | 50–2.45 (2.54–2.45) |
R merge | 0.114 (0.985) | 0.088 (0.880) |
R pim | 0.054 (0.498) | 0.042 (0.436) |
I / σI | 10.4 (1.1) | 15.3 (1.2) |
CC1/2 | (0.645) | (0.635) |
Completeness (%) | 99.5 (96.9) | 99.8 (99.9) |
Redundancy | 5.4 (4.7) | 5.2 (4.8) |
Refinement | ||
Resolution (Å) | 47.10–3.10 (3.21–3.10) | 48.20–2.46 (2.52–2.46) |
No. of reflections | 21,067 (1485) | 41,802 (2765) |
Rwork/Rfree | 0.225 (0.402)/0.258 (0.398) | 0.197 (0.264)/0.237 (0.297) |
No. of atoms | ||
Protein | 6422 | 6225 |
Ligand/ion | 1 | 65 |
Water | – | 45 |
B-factors (Å2) | ||
Protein | 111.8 | 76.0 |
Ligand/ion | 77.5 | 86.5 |
Water | – | 52.7 |
R.m.s. deviations | ||
Bond lengths (Å) | 0.002 | 0.002 |
Bond angles (°) | 0.460 | 0.474 |
