Table 1.
Summary of data collection and refinement statistics for TM0160 and TM1171
| Protein | TM0160 (phasing) | TM0160 (refining) | TM0160 (C38A) | TM1171 (SeMet) |
| Space group | P21 | P21 | P21 | P6122 |
| Unit cell parameters (Å) | a =43.82Å | a = 43.51Å | a = 44.00Å | a = b = 62.62Å |
| b = 51.87Å | b = 51.07Å | b = 52.14Å | c = 166.78Å | |
| c = 73.62Å | c = 73.97Å | c = 73.62Å | ||
| β = 97.31° | β = 97.39° | β = 97.64° | ||
| Wavelength (Å) | 0.97635 | 1.0 | 1.54 | 0.97972 |
| Resolution range (Å) | 50.0−2.3 | 50.0−1.9 | 50.0−2.8 | 50.0−2.3 |
| Rsymm (in highest resolution shell) | 0.046 (0.32) | 0.067 (0.34) | 0.079 (0.65) | 0.082 (0.32) |
| No. unique refs. (observed) | 19,573 (351,594) | 24,410 (398,636) | 8171 (24,075) | 9367 (73,376) |
| Completeness (%) (highest shell) | 98.1 (95.7) | 95.0 (92.4) | 98.2 (98.9) | 99.4 (99.2) |
| Highest resolution shell (Å) | 2.43−2.31 | 1.97−1.9 | 2.9−2.8 | 2.43−2.31 |
| Mean I/σ I) | 25.2 (2.9) | 19.6 (1.5) | 12.0 (3.1) | 22.3 (4.2) |
| No. of Se sites | 4 | — | — | 2 |
| Model and refinement statistics | ||||
| No. of reflections (total) | — | 23,110 | 7762 | 8737 |
| No. of reflections (test) | — | 1214 | 378 | 443 |
| Rcryst (Rfreea)b | — | 0.198 (0.253) | 0.238 (0.295) | 0.197 (0.253) |
| No. protein atoms | — | 2175 | 2173 | 2135 |
| No. water atoms | — | 242 | 0 | 252 |
| Stereochemical parameters | ||||
| rmsd bonds (Å) | — | 0.019 | 0.017 | 0.017 |
| rmsd angles (°) | — | 1.67 | 1.57 | 1.503 |
| Average isotropic B-value (Å2) | — | 41.4 | 24.8 | 47.4 |
| ESU based on Rfree(Å)c | 0.157 | 0.448 | 0.215 | |
a Rfree = as for Rcryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.
b Rfactor = ∑| Ii−<Ii>| |/∑| Ii| where Ii is the scaled intensity of the ith measurement, and <Ii> is the mean intensity for that reflection.
c Estimated overall coordinate error (Otwinowski and Minor 1997; Tickle et al. 1998).