Table 1. Data collection, structure determination and refinement for NAIP BIR2 and cIAP2 BIR3.
Values in parentheses are for the outer shell.
| NAIP BIR2 | cIAP2 BIR3 | |
|---|---|---|
| Data collection | ||
| Beamline | BM14 (ESRF) | I911-3 (MAX-lab) |
| Wavelength (Å) | 0.97627 | 0.97845 |
| Space group | P212121 | P212121 |
| Unit-cell parameters (Å) | ||
| a | 36.5 | 49.4 |
| b | 43.1 | 53.7 |
| c | 57.0 | 85.6 |
| Resolution limit (Å) | 1.8 (1.85–1.80) | 1.91 (1.96–1.91) |
| I/σ(I) | 14.93 (3.86) | 19.37 (3.93) |
| Rmerge† (%) | 11.6 (59.1) | 7.0 (59.7) |
| Completeness (%) | 99.6 (99.3) | 98.9 (97.3) |
| Redundancy | 7.01 (7.13) | 6.9 (7.3) |
| Refinement | ||
| Resolution range (Å) | 34.38–1.80 | 20.0–1.91 |
| Rwork‡ (%) | 17.8 | 20.2 |
| Rfree‡ (%) | 22.0 | 24.0 |
| No. of reflections | 8131 | 17150 |
| Model | ||
| No. of protein atoms | 858 | 1557 |
| No. of water molecules | 51 | 103 |
| No. of other atoms | 6 | 6 |
| B factors (Å2) | ||
| Proteins | 17.3 | 29.7 |
| Ligands | 24.0 | 41.8 |
| Water | 35.0 | 56.3 |
| Ramachandran plot§ | ||
| Residues in favoured regions (%) | 97.0 | 96.8 |
| Residues in allowed regions (%) | 100 | 100 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.015 | 0.01 |
| Bond angles (°) | 1.324 | 1.07 |
†
R
merge = 
, where Ii(hkl) is the intensity measurement for a given reflection and 〈I(hkl)〉 is the average intensity for multiple measurements of this reflection.
‡
R = 
, where R
free is calculated for a randomly chosen 5% of reflections which were not used for structure refinement and R
work is calculated for the remaining reflections.
§
The Ramachandran plot was calculated using MolProbity (Davis et al., 2007 ▶).