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 |