5JZ9
Crystal structure of HsaD bound to 3,5-dichloro-4-hydroxybenzenesulphonic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97630 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 81.730, 82.318, 193.584 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 75.294 - 2.680 |
R-factor | 0.2141 |
Rwork | 0.213 |
R-free | 0.24050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vf2 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.892 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.750 | 2.810 |
High resolution limit [Å] | 2.680 | 2.680 |
Rmerge | 0.895 | |
Number of reflections | 18699 | |
<I/σ(I)> | 4.4 | 1.5 |
Completeness [%] | 99.6 | 99 |
Redundancy | 4.4 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9.5 | 298 | 26% (w/v) PEG-3000, 0.1M CHES pH 9.5 |