4UMB
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] | 110 |
| Detector technology | CCD |
| Collection date | 2013-07-06 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 79.439, 133.733, 147.237 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.990 - 2.170 |
| R-factor | 0.20206 |
| Rwork | 0.201 |
| R-free | 0.22673 |
| Structure solution method | MIR |
| Starting model (for MR) | 4hsn |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.395 |
| Data reduction software | iMOSFLM |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.310 | 2.210 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.300 | |
| Number of reflections | 83610 | |
| <I/σ(I)> | 6.5 | 1.2 |
| Completeness [%] | 99.9 | 98.7 |
| Redundancy | 7.4 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | pH 7.3 |
