3N7A
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97650 |
| Spacegroup name | P 1 |
| Unit cell lengths | 90.912, 95.557, 124.470 |
| Unit cell angles | 79.93, 80.30, 77.60 |
Refinement procedure
| Resolution | 79.210 - 2.000 |
| R-factor | 0.18077 |
| Rwork | 0.178 |
| R-free | 0.23795 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0r |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.054 |
| 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] | 79.305 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.566 |
| Number of reflections | 254550 | |
| <I/σ(I)> | 7.8 | 1.3 |
| Completeness [%] | 94.4 | 94.4 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Hepes pH 7.5 peg 6000, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
