Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| PhoRpp38–P12.2M | PhoRpp38–P12.1M | |
|---|---|---|
| Data collection | ||
| Space group | P21 | C2 |
| Unit-cell parameters (Å, °) | a = 52.1, b = 71.7, c = 91.3, β = 105.6 | a = 113.4, b = 176.6, c = 59.9, β = 105.1 |
| Beamline | BL26B1, SPring-8 | BL26B1, SPring-8 |
| Wavelength (Å) | 1.0000 | 1.0000 |
| Resolution range (Å) | 39.36–2.10 | 48.38–3.10 |
| No. of reflections | ||
| Observed | 177058 (28014) | 78285 (12613) |
| Unique | 37804 (6007) | 20596 (3303) |
| Multiplicity | 4.8 (4.7) | 3.8 (3.8) |
| R meas (%)† | 9.6 (86.8) | 22.9 (86.7) |
| 〈I/σ(I)〉 | 13.70 (2.15) | 7.05 (1.96) |
| Completeness (%) | 99.5 (98.4) | 99.7 (99.0) |
| Refinement statistics | ||
| Resolution range (Å) | 39.36–2.10 | 48.38–3.10 |
| No. of reflections | ||
| Working set | 37786 | 20436 |
| Test set | 1876 | 1021 |
| Completeness (%) | 99.5 | 99.6 |
| R work/R free (%)‡ § | 19.69/22.21 | 22.49/24.72 |
| Root-mean-square deviations | ||
| Bond lengths (Å) | 0.002 | 0.001 |
| Bond angles (°) | 0.581 | 0.465 |
| No. of atoms | ||
| Protein | 1867 | 1928 |
| RNA | 2054 | 2264 |
| Ion | 24 [Mg2+] | 9 [SO4 2−] |
| Water | 306 | — |
| Ramachandran analysis | ||
| Favoured (%) | 98.75 | 97.97 |
| Allowed (%) | 1.25 | 2.03 |
| Outliers (%) | 0.0 | 0.0 |
†
R
meas = 
, where I
i(hkl) is the ith observed intensity of reflection hkl, 〈I(hkl)〉 is the average of symmetry-related observations of reflection hkl and N(hkl) is the multiplicity.
‡
R
work = 
, where F
obs and F
calc are observed and calculated structure-factor amplitudes, respectively.
§
The R free value was calculated as for R work using only an unrefined randomly chosen subset of reflection data (5%).