Table 2.
Data collection and refinement statistics
| R303 | R326 | R330 | R303-InlB249 | R303-InlB321 | |
|---|---|---|---|---|---|
| Beamline | 08ID CLS | 08ID CLS | 08ID CLS | 08ID CLS | 08B1-1 CLS |
| Wavelength | 0.97950 | 0.97950 | 0.97950 | 0.97950 | 0.97950 |
| Resolution range (Å) | 38.24–1.30 (1.35–1.30) | 47.9–1.76 (1.82–1.76) | 25.32–1.65 (1.71–1.65) | 41.48–1.55 (1.61–1.55) | 36.42–1.51 (1.56–1.51) |
| Space group | P21 | P6522 | P3121 | P43 | P1 |
| a, b, c (Å) | 46.44, 31.19, 74.75 | 97.70, 97.70, 243.8 | 58.62, 58.62, 100.53 | 82.96, 82.96, 64.22 | 46.89, 66.96, 73.83 |
| α, β, γ (degrees) | 90, 93.81, 90 | 90,90,120 | 90,90,120 | 90,90,90 | 116.67, 97.73, 95.09 |
| Total reflection | 157,298 (12,840) | 1,199,511 (108,483) | 109,804 (9497) | 473,463 (45,070) | 358,050 (36,591) |
| No. of unique reflections | 52,542 (5027) | 68,308 (6329) | 24,195 (2285) | 62,224 (6093) | 122,420 |
| Multiplicity | 3.0 (2.6) | 17.6 (17.1) | 4.5 (4.1) | 7.6 (7.4) | 2.9 (3.0) |
| Completeness (%) | 98.88 (95.90) | 97.89 (91.92) | 97.80 (94.12) | 98.23 (96.60) | 93.51 (93.91) |
| Mean 〈I/σI〉 | 10.36 (2.66) | 19.85 (4.50) | 8.74 (3.16) | 17.31 (4.37) | 15.91 (2.81) |
| Wilson B-factor | 14.32 | 25.12 | 21.37 | 17.74 | 16.63 |
| Rmerge | 0.048 (0.3515) | 0.076 (0.7292) | 0.096 (0.494) | 0.067 (0.4513) | 0.038 (0.3838) |
| Rpim | 0.033 (0.2644) | 0.018 (0.166) | 0.051 (0.2786) | 0.02437 (0.1642) | 0.0278 (0.2704) |
| Rwork/Rfree (%) | 14.76/17.74 | 16.70/18.57 | 18.29/22.41 | 15.32/16.84 | 16.09/18.06 |
| No. of non-hydrogen atoms | |||||
| Protein | 1945 | 3401 | 1761 | 2536 | 6257 |
| Solvent | 358 | 405 | 228 | 368 | 1085 |
| Root mean square deviations | |||||
| Bond lengths (Å) | 0.014 | 0.022 | 0.011 | 0.005 | 0.012 |
| Bond angles (degrees) | 1.58 | 1.72 | 1.10 | 1.06 | 1.10 |
| Average B factor (Å) | 22.15 | 33.55 | 30.53 | 23.48 | 24.37 |
| Protein | 19.71 | 32.52 | 29.12 | 21.59 | 22.79 |
| Solvent | 35.41 | 41.36 | 41.42 | 36.52 | 33.47 |
| Ramachandran plot (%) | |||||
| Favored region | 97 | 98.6 | 91 | 97 | 97.3 |
| Allowed | 3 | 1.4 | 0.9 | 3 | 2.7 |
| Outliers | 0 | 0 | 0 | 0 | 0 |
| Protein Data Bank code | 6DBA | 6DBD | 6DBE | 6DBF | 6DBG |