Table 1.
Data collection and refinement statistics.
| Closed state (citrate bound) pdb-id: 7B1K | Open state (two serines bound) pdb-id: 7B1L | Transition state (open) (one serine bound) pdb-id: 7POW | Closed state (serine free) pdb-id: 7B1N | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P22121 | P22121 | C2 | P22121 |
| Unit cell (Å) (°) | 62.3, 70.7, 95.4, 90, 90, 90 | 61.63, 79.48, 95.42, 90, 90, 90 | 107.35, 61.22, 79.31 90, 118.72, 90 | 62.13, 70.81, 94.09, 90, 90, 90 |
| No. molecules/AU | 2 | 2 | 2 | 2 |
| Resolution range (Å) | 46–2.2 (2.3–2.2) | 50–1.852 (1.92–1.85) | 38–2.5 (2.6–2.5) | 50–2.8 (2.9–2.8) |
| Wavelength (Å) | 0.99989 | 0.9999 | 0.9796 | 1.00 |
| X-ray source | SLS X10SA | SLS X10SA | Petra3 P11 | SLS X10SA |
| Rmerge | 0.20 (2.71) | 0.106 (1.42) | 0.15 (0.29) | 0.243 (1.92) |
| Rmeas | 0.22 (2.93) | 0.116 (1.57) | 0.16 (0.31) | 0.266 (2.11) |
| Rpim | 0.08 (1.07) | 0.05 (0.656) | 0.05 (0.12) | 0.107 (0.864) |
| CC1/2 | 0.998 (0.389) | 0.999 (0.792) | 0.987 (0.968) | 0.989 (0.578) |
| CC* | 1 (0.748) | 1 (0.94) | 0.997 (0.992) | 0.997 (0.856) |
| Mean I/σ(Ι) | 6.9 (0.8) | 9.36 (1.35) | 12.9 (6.02) | 4.51 (0.86) |
| Wilson B-factor (Å2) | 46.83 | 23.89 | 24.92 | 61.44 |
| Completeness (%) | 97.67 (96.86) | 97.51 (95. 63) | 99.84 (99.55) | 99.12 (97.60) |
| Total reflections | 155,009 (14939) | 242,588 (20,434) | 162,723 (10,286) | 66,349 (5839) |
| Unique reflections | 21568 (2098) | 39735 (3636) | 15598 (1547) | 10650 (1017) |
| Multiplicity | 7.2 (7.1) | 6.1 (5.3) | 10.4 (6.6) | 6.2 (5.7) |
| Refinement | ||||
| Reflections (work) | 21514 (2096) | 39610 (3828) | 15591 (1547) | 10607 (1016) |
| Reflections (free) | 1078 (105) | 1978 (190) | 779 (77) | 530 (51) |
| Rwork | 0.265 (0.375) | 0.2633 (0.393) | 0.215 (0.19) | 0.303 (0.419) |
| Rfree | 0.294 (0.421) | 0.301 (0.389) | 0.276 (0.22) | 0.358 (0.428) |
| CCwork | 0.93 (0.52) | 0.925 (0.871) | 0.894 (0.941) | 0.93 (0.67) |
| CCfree | 0.92 (0.59) | 0.807 (0.813) | 0.844 (0.878) | 0.86 (0.49) |
| RMS (bonds) | 0.003 Å | 0.008 Å | 0.008 Å | 0.004 Å |
| RMS (angles) | 0.77° | 1.00° | 0.93° | 0.75° |
| Ramach. favoured (%) | 95.4 | 96.21 | 97.76 | 93.94 |
| Ramach. allowed (%) | 4.4 | 3.54 | 2.24 | 5.3 |
| Ramach. outliers (%) | 0.2 | 0.25 | 0.0 | 0.76 |
| Rotamer outliers (%) | 0.0 | 0.29 | 1.16 | 1.78 |
| No. atoms in AU | 3534 | 3552 | 3613 | 3228 |
| Macromolecules | 3083 | 3083 | 3140 | 3086 |
| Ligands | 285 | 356 | 399 | 130 |
| Solvent | 35 | 113 | 74 | 12 |
| Average B-factor | 61.8 | 30.84 | 31.94 | 69.8 |
| Macromolecules | 59.6 | 28.38 | 31.27 | 69.3 |
| Ligands | 87.6 | 49.36 | 45.42 | 80.4 |
| Solvent | 61.2 | 44.33 | 35.57 | 64.7 |
| Protein residues | 400 | 400 | 406 | 400 |
Statistics for the highest-resolution shell are shown in parentheses.