Table 1.
Data Collection and Refinement Statistics
| Data Set | RIα:myrC (PDB ID:4X6R) |
RIIβ2:myrC2 (PDB ID: 4X6Q) |
|---|---|---|
| Data collection | ALS beamline 8.2.1 | ALS beamline 8.2.1 |
| Space group | P 32 2 1 | C222 |
| No. of molecules in one asymmetric unit |
2 | 1/2 |
| Cell constants | ||
| a (Å) | 125.76 | 152.71 |
| b (Å) | 125.76 | 214.04 |
| c (Å) | 140.88 | 61.87 |
| α (°) | 90.0 | 90.0 |
| β (°) | 90.0 | 90.0 |
| γ (°) | 120.0 | 90.0 |
| Average Redundancy | 3.6 | 4.0 |
| No. of unique reflections | 48209 | 31571 |
| Resolution (Å) | 2.4 | 2.5 |
| R sym † | 0.068 (0.47) ‡ | 0.095 (0.49) ‡ |
| Completeness (%) | 99.2 (94.6) ‡ | 95.2 (93.1) ‡ |
| I/sigma | 15.9 (3.4) ‡ | 19.8 (3.3) ‡ |
|
| ||
| Refinement | ||
| Resolution (Å) | 63.0-2.4 | 40.0-2.5 |
| Rwork ∥/Rfree ¶ (%) | 18.4/23.4 | 19.8/26.1 |
| No. of protein atoms | 5269 | 4918 |
| ligand and ion | MgATP | None |
| No. of water | 529 | 76 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.019 | 0.011 |
| Bond angles (°) | 1.15 | 1.35 |
| Average B-factor | 44.6 | 57.0 |
|
| ||
| Ramachandran angles (%) | ||
| most favored (%) | 98.2 | 95.9 |
| disallowed | none | none |
†
Rsym = ΣhΣi|I(h) - I(h)i|IΣhΣi I(h)i, where I(h) is the mean intensity after rejections.
‡
Numbers in parentheses correspond to the highest resolution shell of data.
∥
Rwork = Σh||Fobs(h)| -|Fcalc(h)||IΣh|Fobs(h)|; no I/σ cutoff was used during refinement.
¶
5.0% of the truncated data set was excluded from refinement to calculate Rfree.