5NFH
Trypanosoma brucei methionyl-tRNA synthetase in complex with a quinazolinone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-02-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.090, 105.985, 207.071 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.800 |
R-factor | 0.1966 |
Rwork | 0.195 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ega |
RMSD bond length | 0.012 |
RMSD bond angle | 1.318 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.7) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 10.840 | 2.800 |
Rmerge | 0.155 | 0.037 | 0.806 |
Rmeas | 0.176 | 0.042 | 0.909 |
Rpim | 0.082 | 0.021 | 0.413 |
Number of reflections | 47875 | ||
<I/σ(I)> | 9 | ||
Completeness [%] | 99.8 | 98.4 | 99.9 |
Redundancy | 4.6 | 4 | 4.5 |
CC(1/2) | 0.989 | 0.998 | 0.683 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 291 | 2.0-2.3 M Ammonium Sulphate, 0.2 M NaCl, 0.1 M Na Cacodylate pH 6.4 |