4YRM
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 3-methoxypyridine (Chem 443)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-11 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.128, 119.461, 94.552 |
Unit cell angles | 90.00, 91.03, 90.00 |
Refinement procedure
Resolution | 29.870 - 2.300 |
R-factor | 0.2155 |
Rwork | 0.214 |
R-free | 0.24160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.124 |
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] | 35.970 | 35.970 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.067 | 0.016 | 0.471 |
Rpim | 0.045 | 0.010 | 0.326 |
Total number of observations | 137111 | 2340 | 11967 |
Number of reflections | 44048 | ||
<I/σ(I)> | 12.9 | 45.1 | 2.3 |
Completeness [%] | 99.2 | 93.4 | 98.3 |
Redundancy | 3.1 | 3.2 | 2.8 |
CC(1/2) | 0.999 | 1.000 | 0.857 |
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 |