1XAI
CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | AREA DETECTOR |
Collection date | 2002-08-01 |
Detector | CCD |
Wavelength(s) | 0.9333 |
Spacegroup name | P 43 |
Unit cell lengths | 54.898, 54.898, 229.111 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.010 - 2.300 |
R-factor | 0.211 |
Rwork | 0.211 |
R-free | 0.31200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xag |
RMSD bond length | 0.008 |
RMSD bond angle | 1.300 |
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 | 2.340 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.044 | 0.247 |
Number of reflections | 29301 | |
<I/σ(I)> | 23.46 | 3.69 |
Completeness [%] | 97.9 | 96.7 |
Redundancy | 3.1 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | PEG3350, K2so4, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |