TABLE 1.
X-ray crystallographic data collection and refinement statistics
Statistics for the highest resolution shell are shown in parentheses. The coordinates and structure factors of Se-Met XEELCRD and XEELCRD-GroP complex were deposited in the Protein Data Bank under accession codes 4WMO and 4WN0, respectively.
| Statistics | Se-Met XEELCRD | XEELCRD-GroP complex |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.97924 | 0.97856 |
| Resolution range (Å) | 30.10–2.30 (2.38–2.30) | 30.2–2.20 (2.28–2.20) |
| Space group | P 21 | P 6 |
| Unit cell (Å) | 123.6, 111.1, 123.6, | 124.6, 124.6, 55.6, |
| 90, 119.7, 90 | 90, 90, 120 | |
| Total reflections | 991,049 | 285,681 |
| Unique reflections | 129,043 (12,885) | 25,366 (2,526) |
| Multiplicity | 7.7 (7.7) | 11.3 (11.1) |
| Completeness (%) | 100 (100) | 100 (100) |
| Mean I/σ(I) | 13.7 (2.6) | 19.4 (3.2) |
| Wilson B-factor (Å2) | 21.0 | 29.6 |
| R-merge | 0.168 (0.625) | 0.127 (0.755) |
| R-meas | 0.180 (0.670) | 0.133 (0.792) |
| R-pim | 0.065 (0.241) | 0.040 (0.237) |
| Refinement | ||
| Resolution range (Å) | 30.10–2.30 (2.38–2.30) | 29.93–2.20 (2.25–2.20) |
| R-factor | 0.1597 (0.2152) | 0.1515 (0.1977) |
| R-free (5%) | 0.1881 (0.2673) | 0.1692 (0.2363) |
| Number of atoms | ||
| Protein | 12,927 | 2,151 |
| Calcium | 18 | 3 |
| GroP | 10 | |
| Water | 1,470 | 166 |
| Protein residues | 1,662 | 277 |
| r.m.s.d. (bonds, Å) | 0.011 | 0.010 |
| r.m.s.d. (angles, °) | 1.170 | 1.089 |
| Est. coordinate error (ML, Å) | 0.21 | 0.17 |
| Ramachandran favored (%) | 96.1 | 95.7 |
| Ramachandran outliers (%) | 0 | 0 |
| Average B-factor (Å2) | ||
| Protein | 13.0 | 24.2 |
| Calcium | 7.8 | 17.3 |
| GroP | 38.0 | |
| Solvent | 24.4 | 33.7 |