4MES
Crystal structure of ThiT complexed with LMG116
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 | CCD |
| Collection date | 2013-03-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 61.530, 84.200, 127.210 |
| Unit cell angles | 90.00, 93.52, 90.00 |
Refinement procedure
| Resolution | 42.323 - 2.000 |
| R-factor | 0.1758 |
| Rwork | 0.174 |
| R-free | 0.20820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rlb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.314 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.860 | |
| Number of reflections | 43725 | |
| <I/σ(I)> | 2 | 1.59 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 278 | 0.15 M ammonium nitrate, 20% PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K |
