4YRF
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 5-bromopyridin-2(1H)-one (Chem 148)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-28 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 64.433, 118.814, 65.975 |
Unit cell angles | 90.00, 92.39, 90.00 |
Refinement procedure
Resolution | 28.950 - 2.200 |
R-factor | 0.2138 |
Rwork | 0.211 |
R-free | 0.26110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.058 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.950 | 28.950 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.044 | 0.012 | 0.374 |
Rpim | 0.031 | 0.009 | 0.282 |
Total number of observations | 66337 | 853 | 4517 |
Number of reflections | 24799 | ||
<I/σ(I)> | 18 | 81.1 | 2.2 |
Completeness [%] | 98.6 | 85.8 | 96.3 |
Redundancy | 2.7 | 2.7 | 2.2 |
CC(1/2) | 0.999 | 1.000 | 0.864 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 0.2 M ammonium sulfate, 23 % to 28 % PEG 3350, 0.1 M sodium citrate pH 4.8 to 5.3, 1 mM TCEP |