3N87
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.92000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 91.020, 96.780, 128.110 |
| Unit cell angles | 78.36, 81.24, 78.58 |
Refinement procedure
| Resolution | 36.220 - 2.400 |
| R-factor | 0.19543 |
| Rwork | 0.191 |
| R-free | 0.27384 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.802 |
| 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] | 36.300 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.115 | 0.526 |
| Number of reflections | 155567 | |
| <I/σ(I)> | 6 | 1.4 |
| Completeness [%] | 95.4 | 94.7 |
| Redundancy | 2.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Hepes peg 6000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
