4ZT5
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine (Chem 1655)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-23 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.794, 106.021, 207.659 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.670 - 2.350 |
R-factor | 0.2016 |
Rwork | 0.200 |
R-free | 0.22850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.091 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.14) |
Phasing software | PHASER (2.5.5) |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.430 | 39.430 | 2.400 |
High resolution limit [Å] | 2.350 | 11.980 | 2.350 |
Rmerge | 0.174 | 0.026 | 1.880 |
Rpim | 0.046 | 0.007 | 0.496 |
Total number of observations | 1208827 | 8805 | 68815 |
Number of reflections | 80610 | ||
<I/σ(I)> | 17.5 | 70.4 | 1.8 |
Completeness [%] | 100.0 | 97.4 | 100 |
Redundancy | 15 | 12.7 | 15.1 |
CC(1/2) | 0.999 | 1.000 | 0.689 |
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 |