Table 1.
Data Collection and Refinement Statisticsa
| apob | UTP/ATP | CTP/ADP | |
|---|---|---|---|
| cell dimensions (Å) | |||
| a | 165.5 | 163.27 | 163.10 |
| b | 106.81 | 106.38 | 107.77 |
| c | 130.03 | 130.47 | 130.67 |
| wavelength (Å) | 1.08 | 0.975 | 0.975 |
| resolution (Å) (outer bin) | 2.3 (2.34–2.3) | 2.8 (2.95–2.8) | 2.85 (3.02–2.85) |
| Rsym (%) | 7.7 (38) | 8.4 (31) | 7.8 (38) |
| coverage (%) | 99.2 (99.1) | 98.9 (95.1) | 99.4 (99.1) |
| multiplicity (outer bin) | 3.7 (3.6) | 3.3 (3.0) | 3.7 (3.1) |
| I/SD (outer bin) | 23.8 (2.1) | 8.5 (2.6) | 10.5 (3.2) |
| refinement | |||
| resolution range (Å) (outer bin) | 20–2.3 (2.34–2.30) | 20–2.8 (2.95–2.8) | |
| R-work (%) | 21.4 (36.0) | 20.2 (31) | |
| R-free (%) | 28.1 (38.0) | 27.7 (40) | |
| no. of reflections | |||
| working | 97650 | 53781 | |
| free | 4051 | 1932 | |
| no. of atoms | 8992 | 8694 | |
| protein | 8334 | 8328 | |
| solvent | 532 | 252 | |
| ligands | |||
| Mg2+ | 4 | 2 52 (CTP) 54 (ADP) |
|
| rmsd from ideality | |||
| bonds (Å) | 0.009 | 0.007 | |
| angles (deg) | 1.95 | 1.93 | |
| B-factors (Å2) | 3.4 | 2.0 | |
| average B-factor (Å2) | |||
| protein | 59.4 | 60.3 | |
| solvent | 65.8 | 66.2 | |
| Mg2+ | 4 | 39.3 42.7 (CTP) 73.8 (ADP) |
|
a
Data were collected at SSRL beamline 7-1 using a MAR imaging plate. The data were integrated by MOSFLM and merged with SCALA (39) assisted by Wedger Elves (40). The merging R values were based on intensities for all of the data calculated by SCALA. R-free and R-factor values were calculated by TNT release 5F (41) using the following scaling parameters: Ksol = 0.75, Bsol = 121, K = 1.33. Anisotropic thermal corrections were also used: B11 = −10.17, B22 = 19.57, and B33 = −9.40. Model deviations from ideal geometry were calculated by TNT using Engh and Huber parameters (59) and the BCORRELS library (42). Average model B-factors were calculated with EDPDB (44).
b
From PDB entry 1S1M (4).