3N8N
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97910 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.840, 137.520, 148.330 |
| Unit cell angles | 90.00, 95.88, 90.00 |
Refinement procedure
| Resolution | 62.300 - 2.500 |
| R-factor | 0.20588 |
| Rwork | 0.201 |
| R-free | 0.29528 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3n7a |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.623 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.300 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.127 | 0.552 |
| Number of reflections | 115676 | |
| <I/σ(I)> | 5.2 | 1.3 |
| Completeness [%] | 87.0 | 84 |
| Redundancy | 2.6 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbath on oil | 7.5 | 298 | potassium bromate Peg 2000mme, pH 7.5, microbath on oil, temperature 298K |
