4UMA
Structural analysis of substrate-mimicking inhibitors in complex with Neisseria meningitidis 3 deoxy D arabino heptulosonate 7 phosphate synthase the importance of accommodating the active site water
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 153 |
| Detector technology | CCD |
| Collection date | 2013-05-09 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.495, 136.501, 76.157 |
| Unit cell angles | 90.00, 96.41, 90.00 |
Refinement procedure
| Resolution | 73.040 - 1.760 |
| R-factor | 0.19181 |
| Rwork | 0.191 |
| R-free | 0.21440 |
| Structure solution method | MIR |
| Starting model (for MR) | 4hsn |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.382 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.820 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.070 | |
| Number of reflections | 147006 | |
| <I/σ(I)> | 16.9 | 1.9 |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 7.6 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | pH 7.3 |
