Table 1 Data collection and refinement statistics
From: Crystallographic structure of ubiquitin in complex with cadmium ions
Data collection statistics | |
|---|---|
Space group | P4(3)32 |
Unit cell a, b, c (Å) | 105.23 |
No. of molecules per asymmetric unit | 2 |
Resolution (Å) | 30.0-3.0 |
No. of measured reflections | 92197 |
No. of unique reflections | 4367 |
Completeness | 99.9 (100.0) |
Redundancy | 21.1 (22.9) |
Rsym (%) | 6.9 (56.7) |
I/σ(I) | 35.7 (5.8) |
Refinement statistics | |
No. of reflections (working set/test set) | 3613/172 |
R factor (Rwork/Rfree) | 0.222/0.257 |
No. of atoms | |
Protein | 1196 |
Cadmium | 5 |
Water | 42 |
B mean (Å2) | 87.88 |
B (Wilson Plot, Å2) | 101.29 |
B Protein atoms (Å2) | 72.37 |
B cadmium atoms (Å2) | 69.76 |
B water atoms (Å2) | 59.02 |
R.M.S. deviations | |
Bond lengths (Å) | 0.006 |
Bond angles (°) | 1.44 |
Ramachandran statistics (%) | |
Most favored | 81.8 |
Additionally allowed | 17.4 |
Generously allowed | 0.8 |
Disallowed | 0.0 |