3N86
Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with inhibitor 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.240, 143.976, 148.628 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.500 - 1.900 |
| R-factor | 0.15835 |
| Rwork | 0.155 |
| R-free | 0.21203 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3n7a |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.914 |
| 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] | 56.500 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.081 | 0.392 |
| Number of reflections | 277602 | |
| <I/σ(I)> | 6.9 | 1.4 |
| Completeness [%] | 92.3 | 90.4 |
| Redundancy | 2.8 | 2.6 |
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 |
