1NVD
Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and carbaphosphonate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2000-03-20 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.030, 70.030, 197.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.510 |
R-factor | 0.196 |
Rwork | 0.196 |
R-free | 0.28100 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nr5 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.190 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.600 |
High resolution limit [Å] | 2.510 | 2.510 |
Rmerge | 0.039 * | 0.079 * |
Number of reflections | 29338 | |
<I/σ(I)> | 29.79 | 13.3 |
Completeness [%] | 97.8 * | 99.5 * |
Redundancy | 2.93 * | 2.99 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 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 | pH7.0 | |
4 | 1 | reservoir | ethylene glycol | 20 (%) |