4USK
Unravelling the B. pseudomallei heptokinase WcbL: from Structure to Drug Discovery.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-08-08 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 101.580, 116.050, 168.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.620 - 1.760 |
| R-factor | 0.20137 |
| Rwork | 0.199 |
| R-free | 0.23695 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.460 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.620 | 1.810 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.080 | 0.910 |
| Number of reflections | 96595 | |
| <I/σ(I)> | 12.6 | 1.9 |
| Completeness [%] | 98.4 | 96.6 |
| Redundancy | 7.4 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 0.5 M NACL, 10 MM HEPES PH 7 |
