3LB0
Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella typhimurium LT2 with Citrate Bound to the Active Site.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-12-21 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 1 |
Unit cell lengths | 36.888, 45.853, 80.816 |
Unit cell angles | 93.95, 101.19, 105.49 |
Refinement procedure
Resolution | 26.300 - 1.650 |
R-factor | 0.16249 |
Rwork | 0.160 |
R-free | 0.20071 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l2i |
RMSD bond length | 0.013 |
RMSD bond angle | 1.471 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.680 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.033 | 0.130 |
Number of reflections | 56117 | |
<I/σ(I)> | 21.2 | 5.5 |
Completeness [%] | 93.9 | 95.4 |
Redundancy | 2 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 295 | Protein solution:7.5 mG/mL, 0.01M Comenic acid, 0.25M Sodium Chloride, 0.01M Tris-HCL (pH 8.3) Screen solution: JCSG+ (condition 25), 0.2M Sodium Chloride, 0.1M Phosphate-citrate (pH 4.2), 20% w/v PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 295K |