Table 2. Data and refinement statistics.
| APPBP1-UBA3Arg190Gln-NEDD8Ala72Arg | APPBP1-UBA3Arg190Ala-NEDD8Ala72Arg | APPBP1-UBA3Arg190 (wt)- NEDD8Ala72Gln | |
|---|---|---|---|
| Data Collection | |||
| beamline | NSLS X25 | ALS 8.2.2 | ALS 8.2.2 |
| space group | P212121 | P212121 | P212121 |
| cell dimensions | |||
| a, b, c (Å) | 134.3, 198.5, 208.8 | 135.6, 198.1, 210.9 | 136.1, 198.9, 210.0 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| resolution (Å) | 3.05 | 2.85 | 2.90 |
| Rmerge (%) | 11.4 (56.6) | 11.0 (39.3) | 16.3 (46.8) |
| I/σI | 12.3 (2.7) | 14.4 (1.5) | 13.2 (1.8) |
| completeness (%) | 95.9 (97.2) | 96.0 (81.9) | 93.7 (78.6) |
| Refinement | |||
| resolution (Å) | 50.0−3.05 | 50.0−2.85 | 50.0−2.90 |
| no. reflections | 100137 | 127325 | 117851 |
| Rwork/Rfreea (%) | 23.0/28.0 | 22.4/27.4 | 22.5/27.4 |
| r.m.s deviations | |||
| bond lengths (Å) | 0.009 | 0.008 | 0.008 |
| bond angles (°) | 1.59 | 1.51 | 1.44 |
| Ramachandran Plot Statistics | |||
| most favored regions (%) | 81.2 | 83.4 | 83.3 |
| additional allowed regions (%) | 18.6 | 16.4 | 16.5 |
| generously allowed regions (%) | 0.2 | 0.2 | 0.3 |
| disallowed regions (%) | 0.0 | 0.0 | 0.0 |
a
Rwork = Σ| Fobs − Fcalc |/Σ| Fobs|, where Fobs and Fcalc are the observed and calculated structure factors, respectively. Rfree = Rwork calculated with 5% of the reflection data chosen randomly and omitted from the start of refinement. Parentheses denote the last resolution shell.