Table 1. Full data collection and refinement statistics for SmPNP–R1P.
The numerals in parentheses are from the highest-resolution shell.
| Data collection | |
| Space group | P212121 |
| Cell dimensions a, b, c (Å) | 48.92, 117.55, 29.23 |
| Detector | MarCCD 165 |
| X-ray source | LNLS D03B-MX1 |
| Wavelength (Å) | 1.432 |
| Resolution range (Å) | 129.67–2.0 (2.11–2.0) |
| Redundancy | 4.5 (4.7) |
| Rmeas (%)† | 7.5 (55.3) |
| Completeness (%) | 95.1 (86.7) |
| Total reflections | 341663 (15830) |
| Unique reflections | 48547 (6312) |
| I/σ(I) | 14.5 (2.0) |
| Refinement parameters | |
| Reflections used for refinement | 45735 |
| R (%)‡ | 17.7 |
| Rfree (%)‡ | 23.4 |
| Overall averaged B-factor (Å2) | 35.70 |
| Ligand averaged B-factor (Å2) | 36.98 |
| No. of protein atoms | 6347 |
| No. of water molecules | 368 |
| No. of ligand atoms | 54 |
| Ramachandran plot | |
| Most favoured region (%) | 90.8 |
| Residues in disallowed regions (%) | 0.4 |
| R.m.s. bond lengths (Å) | 0.014 |
| R.m.s. bond angles (°) | 1.223 |
R merge = ΣhklΣi|I i(hkl) − 〈I(hkl)〉|/ΣhklΣi I i(hkl), where I i(hkl) is the observed intensity of the measured reflection and 〈I(hkl)〉 is the averaged intensity over equivalent reflections from different measurements.
R is the conventional crystallographic R-factor, Σ||F obs| − |F calc||/Σ|F obs|, where F obs and F calc are the observed and calculated structure factors, respectively. 5% of the reflections that were excluded from the refinement were used in the R free calculation.