4IUO
1.8 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) K170M Mutant in Complex with Quinate
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 | 2012-11-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 36.914, 72.802, 170.905 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.510 - 1.800 |
R-factor | 0.17956 |
Rwork | 0.178 |
R-free | 0.20823 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3l2i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.256 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.110 | 0.550 |
Number of reflections | 43485 | |
<I/σ(I)> | 16.4 | 2.8 |
Completeness [%] | 99.3 | 96.7 |
Redundancy | 5.3 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4 | 300 | Protein: 7.5 mg/mL, 0.25 M sodium chloride, 0.01 M Tris-HCl, Crystal condition: PACT B1 (Qiagen), 0.1 M MIB buffer, 25% PEG1500, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 300K |