3S42
Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at 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 | 2011-04-21 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.562, 72.569, 171.353 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.560 - 1.450 |
R-factor | 0.14515 |
Rwork | 0.144 |
R-free | 0.17527 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l20 |
RMSD bond length | 0.025 |
RMSD bond angle | 2.200 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.068 | 0.276 |
Number of reflections | 81850 | |
<I/σ(I)> | 20.7 | 4.3 |
Completeness [%] | 99.6 | 95.2 |
Redundancy | 5.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 300 | 0.5 M Sodium Chloride, 0.010 M Tris-HCl, Qiagen PACT B2, 0.1 M MIB Buffer (containing 0.025 M Sodium Malonate, 0.037 M Boric Acid, 0.025 M Imidazole), 25% (w/v) PEG 1500, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K |