4ZT7
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1717)
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 | 86.627, 105.842, 207.189 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.800 - 2.400 |
R-factor | 0.2088 |
Rwork | 0.207 |
R-free | 0.23640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.115 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
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] | 37.800 | 37.800 | 2.450 |
High resolution limit [Å] | 2.400 | 12.000 | 2.400 |
Rmerge | 0.136 | 0.025 | 0.818 |
Rpim | 0.055 | 0.011 | 0.446 |
Total number of observations | 525460 | 4090 | 18813 |
Number of reflections | 75309 | ||
<I/σ(I)> | 15.3 | 62 | 1.8 |
Completeness [%] | 99.9 | 96.4 | 99.3 |
Redundancy | 7 | 6 | 4.3 |
CC(1/2) | 0.996 | 1.000 | 0.586 |
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 |