5CGE
Structure of Hydroxyethylthiazole Kinase ThiM from Staphylococcus aureus in complex with substrate analog 2-(2-methyl-1H-imidazole-1-yl)ethanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.976300 |
| Spacegroup name | P 1 |
| Unit cell lengths | 62.345, 62.483, 109.167 |
| Unit cell angles | 92.64, 92.05, 101.46 |
Refinement procedure
| Resolution | 30.000 - 1.620 |
| R-factor | 0.1834 |
| Rwork | 0.182 |
| R-free | 0.20280 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.699 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.000 |
| High resolution limit [Å] | 1.620 |
| Number of reflections | 191461 |
| <I/σ(I)> | 10.7 |
| Completeness [%] | 93.4 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.2 | 18 - 22 % PEG 3,350 (w/v), 0.2 M magnesium formate, 5 % isopropanol (v/v), soaked with 20 mM substrate analog 2-(2-methyl-1H-imidazole-1-yl)ethanol |
