3QBE
Crystal structure of the 3-Dehydroquinate Synthase (aroB) from Mycobacterium tuberculosis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2010-03-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00000 |
| Spacegroup name | I 41 |
| Unit cell lengths | 140.318, 140.318, 38.408 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.070 |
| R-factor | 0.20376 |
| Rwork | 0.201 |
| R-free | 0.24806 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qbd |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.970 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.220 | 2.140 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.071 | 0.492 |
| Number of reflections | 23186 | |
| <I/σ(I)> | 22.5 | 3.65 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 5.7 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.8M sodium formate, 20% PEG 2000 MME, 0.1M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
