4PY2
Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-THIOPHEN-3-YLUREA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-26 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 1 |
Unit cell lengths | 45.010, 99.480, 104.000 |
Unit cell angles | 110.47, 87.24, 99.99 |
Refinement procedure
Resolution | 97.430 - 2.150 |
R-factor | 0.1794 |
Rwork | 0.178 |
R-free | 0.21150 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4LNE |
RMSD bond length | 0.011 |
RMSD bond angle | 1.384 |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 97.430 | 2.210 | |
High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
Rmerge | 0.066 | 0.025 | 0.536 |
Number of reflections | 88924 | 984 | 6450 |
<I/σ(I)> | 15.76 | 44 | 2.73 |
Completeness [%] | 98.2 | 97.1 | 97.3 |
Redundancy | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 289 | CSHTa10: 0.2M ammonium acetate, 0.1M sodium acetate trihydrate, pH 4.6. 30% PEG-4000, VAPOR DIFFUSION, SITTING DROP, temperature 289K |