4YRL
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 4-(methylsulfanyl)aniline (Chem 262)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-22 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 64.747, 118.650, 66.066 |
Unit cell angles | 90.00, 92.52, 90.00 |
Refinement procedure
Resolution | 28.400 - 2.300 |
R-factor | 0.2012 |
Rwork | 0.199 |
R-free | 0.24040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.111 |
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] | 29.020 | 29.020 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.048 | 0.012 | 0.536 |
Rpim | 0.043 | 0.011 | 0.483 |
Total number of observations | 45045 | 731 | 3867 |
Number of reflections | 21307 | ||
<I/σ(I)> | 15.1 | 77.6 | 1.9 |
Completeness [%] | 96.5 | 87.7 | 89.2 |
Redundancy | 2.1 | 2.1 | 2 |
CC(1/2) | 0.999 | 0.999 | 0.719 |
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 |