4ZT2
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1575)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-20 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.068, 106.070, 207.674 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.350 - 2.700 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.22790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.116 |
Data reduction software | DENZO |
Data scaling software | Aimless (0.1.27) |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.350 | 35.350 | 2.780 |
High resolution limit [Å] | 2.700 | 11.130 | 2.700 |
Rmerge | 0.164 | 0.033 | 0.941 |
Rpim | 0.069 | 0.014 | 0.419 |
Total number of observations | 351017 | 5311 | 25864 |
Number of reflections | 53554 | ||
<I/σ(I)> | 10.5 | 31.2 | 1.9 |
Completeness [%] | 99.7 | 96.5 | 97.6 |
Redundancy | 6.6 | 6.3 | 5.8 |
CC(1/2) | 0.995 | 1.000 | 0.698 |
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 |