Table 1.
Data collection and refinement statistics
| Data collection | Form 1 (rest) | Form 2 (active) | Form 3 (active) |
| Molecular content (asymmetric unit) | 1/3 baseplate | 2 baseplates | 1 baseplate |
| Space group | R 3 2 (H 3 2) | P21 | C2 |
| Cell dimensions a,b,c (Å), ß(°) | 202.9,202.9, 760.5 | 219.5,219.3, 392.4 β = 90° | 300.3,239.5, 274.8, β = 124.4° |
| Beam line, wavelength (Å) | ESRF, ID23-1, 0.9708 | Soleil, Proxima 1, 0.980 | Soleil, Proxima 1, 0.980 |
| Resolution (Å) | 48.7–2.6 (2.7–2.6) | 44.6–5.5 (5.8–5.5) | 120–3.9 (4.1–3.9) |
| Rsym (last shell) | 0.130 (0.476) | 0.073 (0.458) | 0.160 (0.483) |
| Mean I/σI | 8.1 (2.6) | 12.3 (2.8) | 5.4 (2.3) |
| Completeness (%) | 99.3 (99.9) | 91.4 (87.2) | 97.0 (97.5) |
| Redundancy | 5.0 (5.0) | 4.2 (3.9) | 3.0 (3.0) |
| No. of reflections | 184,640 | 112,351 (15,601) | 141,413 |
| Refinement | |||
| Resolution (Å) | 38.1–2.60 (2.67–2.60) | 44.56–5.46 (5.66–5.46) | 39.31–3.90 (4.00–3.90) |
| No. of reflections | 183,300 (13268) | 112,191 (9789) | 141,150 (10511) |
| Rwork; Rfree | 17.8; 20.9 (25.9; 29.2) | 29.1; 29.7 (34.7; 35.9) | 22.9; 24.2 (25.3; 26.0) |
| No. of protein atoms/water | 25,638/2009 | 119,226/6 Ca | 59,613/6 Sr |
| B-factors protein (Å2) | 67.7* | 205 | 80.0* |
| R.m.s. deviations Bonds (Å)/angles (°) | 0.009/1.15 | 0.01/1.67 | 0.007/1.03 |
Last shell data are in parenthesis.
*Residual B-factor after TLS refinement.