4YRG
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (6-bromopyridin-2-yl)methanol (Chem 149)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-12-19 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 64.603, 119.447, 66.136 |
Unit cell angles | 90.00, 92.56, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.150 |
R-factor | 0.201 |
Rwork | 0.199 |
R-free | 0.23690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.101 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.27) |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.050 | 37.050 | 2.220 |
High resolution limit [Å] | 2.150 | 8.860 | 2.150 |
Rmerge | 0.077 | 0.023 | 0.693 |
Rpim | 0.047 | 0.015 | 0.473 |
Total number of observations | 97263 | 1285 | 5496 |
Number of reflections | 26213 | ||
<I/σ(I)> | 14 | 57.3 | 1.8 |
Completeness [%] | 96.4 | 94.9 | 76.5 |
Redundancy | 3.7 | 3.3 | 3.1 |
CC(1/2) | 0.998 | 0.998 | 0.643 |
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 |