4MW6
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1476)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-05-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.277, 106.135, 207.057 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.558 |
R-factor | 0.2028 |
Rwork | 0.201 |
R-free | 0.24120 |
Structure solution method | RIGID BODY REFINEMENT OF ISOMORPHOUS STRUCTURE |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.160 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (refmac_5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.143 | 0.732 |
Number of reflections | 62498 | |
<I/σ(I)> | 5 | 1.952 |
Completeness [%] | 99.6 | 97.5 |
Redundancy | 6.4 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 2.0-2.3 M ammonium sulfate, 0.2 M sodium chloride, 0.1 M sodium cacodylate, pH 6.0-6.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K |