1XAJ
CRYSTAL STRUCTURE OF STAPHLYOCOCCUS AUREUS 3-DEHYDROQUINATE SYNTHASE (DHQS) IN COMPLEX WITH ZN2+, NAD+ AND CARBAPHOSPHONATE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-09-01 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 |
Unit cell lengths | 54.738, 54.738, 231.163 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.550 - 2.350 |
R-factor | 0.219 |
Rwork | 0.219 |
R-free | 0.31100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.400 |
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 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.051 | 0.235 |
Number of reflections | 27413 | |
<I/σ(I)> | 20.43 | 2.88 |
Completeness [%] | 97.4 | |
Redundancy | 3.5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | PEG3350, KCL, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |