1NRX
Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-02-01 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.400, 83.500, 149.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 * - 2.900 |
| R-factor | 0.2 |
| Rwork | 0.200 |
| R-free | 0.29900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1dqs |
| RMSD bond length | 0.006 * |
| RMSD bond angle | 1.170 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.108 | 0.354 |
| Number of reflections | 19328 | |
| <I/σ(I)> | 5.99 | 1.55 |
| Completeness [%] | 93.6 | 90.1 |
| Redundancy | 2.85 | 2.19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | Nichols, C.E., (2001) Acta Crystallogr., Sect.D, 57, 306. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 15-25 (mg/ml) | |
| 2 | 1 | reservoir | PEG6000 | 7 (%) | |
| 3 | 1 | reservoir | HEPES | pH8.0 | |
| 4 | 1 | reservoir | DMSO | 30 (%) |
