1NUA
Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2000-07-14 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 40.590, 68.320, 135.030 |
Unit cell angles | 90.00, 84.69, 90.00 |
Refinement procedure
Resolution | 35.000 * - 2.850 |
R-factor | 0.182 |
Rwork | 0.182 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nrx |
RMSD bond length | 0.006 * |
RMSD bond angle | 1.180 * |
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] | 35.000 * | 2.950 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.076 * | 0.260 * |
Number of reflections | 17351 | |
<I/σ(I)> | 12.38 | 3.06 |
Completeness [%] | 99.4 * | 98.3 * |
Redundancy | 3.39 * | 3.08 * |
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 | 5 (%) | |
3 | 1 | reservoir | HEPES | pH8.0 | |
4 | 1 | reservoir | MPD | 5 (%) |