4ZT4
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitorN-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1708)
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 | 2014-06-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.954 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.516, 106.128, 207.106 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.590 - 2.300 |
R-factor | 0.2016 |
Rwork | 0.200 |
R-free | 0.22510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.105 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.590 | 38.590 | 2.340 |
High resolution limit [Å] | 2.300 | 12.170 | 2.300 |
Rmerge | 0.098 | 0.019 | 0.995 |
Rpim | 0.041 | 0.008 | 0.406 |
Total number of observations | 583582 | 4161 | 31075 |
Number of reflections | 86315 | ||
<I/σ(I)> | 17 | 57.8 | 2.2 |
Completeness [%] | 99.9 | 97.1 | 100 |
Redundancy | 6.8 | 6.3 | 6.9 |
CC(1/2) | 0.999 | 1.000 | 0.742 |
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 |