Table 1 Data collection and refinement statistics
From: Structural basis for specific inhibition of the deubiquitinase UCHL1
UCHL1methylated~GK13S (PDB code: 7ZM0) | |
|---|---|
Data collection | |
Beamline | SLS – PXII |
Wavelength | 1.000 Å |
Space group | P 212121 |
Cell dimensions | |
a, b, c (Å) | 101.93, 144.41, 158.25 |
α, β, γ (°) | 90, 90, 90 |
Anisotropy correction | yes |
Observed reflections | 421,721 |
Unique reflections | 63,622 |
Resolution (Å) | 62.50 – 2.24 (2.54 – 2.24) |
Ellipsoidal resolution limits (Å) [direction] | 3.22 [a*] 2.70 [b*] 2.20 [c*] |
Rmerge | 0.053 (0.457) |
Rmeas | 0.057 (0.499) |
I/σ(I) | 18.0 (3.4) |
CC1/2 | 1.000 (0.917) |
Spherical Completeness (%) | 56.3 (10.7) |
Ellipsoidal Completeness (%) | 95.2 (83.0) |
Redundancy | 6.6 (6.3) |
Wilson B (Å2) [direction] | 111 [a*] 71 [b*] 42 [c*] |
Refinement | |
Copies/a.s.u. | 10 |
Resolution (Å) | 2.24 Å |
No. reflections | 63,574 |
Rwork / Rfree (%) | 24.0 / 28.8 |
No. atoms | 16,195 |
Protein | 15,574 |
Ligand | 290 |
Water | 331 |
B factors (Å2) | 62.7 |
Protein (Å2) | 62.9 |
Ligand (Å2) | 69.7 |
Water (Å2) | 47.9 |
R.m.s.d. | |
Bond lengths (Å) | 0.003 |
Bond angles (°) | 0.51 |
Ramachandran (favored/allowed/outlier) (%) | 98.2/1.8/0 |
Clashscore | 4.8 |
Rotamer outliers (%) | 1.6 |
