3QBD
3-Dehydroquinate Synthase (aroB) from Mycobacterium tuberculosis in complex with NAD
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 | 2009-09-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 43 |
| Unit cell lengths | 142.829, 142.829, 37.175 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.470 |
| R-factor | 0.19937 |
| Rwork | 0.196 |
| R-free | 0.25817 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3clh |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.908 |
| 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] | 30.000 | 2.560 |
| High resolution limit [Å] | 2.470 | 2.470 |
| Rmerge | 0.093 | 0.475 |
| Number of reflections | 27592 | |
| <I/σ(I)> | 22.67 | 4.6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.9 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 2.0M ammonium formate, 0.1M MES Sodium, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
