5JZS
HsaD bound to 3,5-dichloro-4-hydroxybenzoic 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 | 2013-02-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97630 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 81.920, 82.270, 195.130 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 97.565 - 2.270 |
| R-factor | 0.2025 |
| Rwork | 0.204 |
| R-free | 0.23480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2vf2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.221 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 97.570 | 97.570 | 2.330 |
| High resolution limit [Å] | 2.270 | 10.150 | 2.270 |
| Rmerge | 0.130 | 0.068 | 0.726 |
| Rmeas | 0.144 | ||
| Rpim | 0.061 | ||
| Total number of observations | 146190 | ||
| Number of reflections | 30015 | ||
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 97.5 | 99.5 | 90.9 |
| Redundancy | 4.9 | 5.4 | 3.1 |
| CC(1/2) | 0.993 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 298 | 26% (w/v) PEG-3000, 0.1M CHES pH 9.5 |
