3N76
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 0.97825 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 126.410, 126.410, 126.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.600 - 1.900 |
| R-factor | 0.17753 |
| Rwork | 0.175 |
| R-free | 0.22147 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h0r |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.104 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.600 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.133 | 0.805 |
| Number of reflections | 13302 | |
| <I/σ(I)> | 5.5 | 1 |
| Completeness [%] | 99.8 | 98.5 |
| Redundancy | 4.8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Hepes, pH7.5 peg 6000, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
