4YRR
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(quinolin-3-yl)acetamide (Chem 1691)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-20 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.007, 118.433, 93.809 |
Unit cell angles | 90.00, 91.20, 90.00 |
Refinement procedure
Resolution | 36.150 - 2.300 |
R-factor | 0.2186 |
Rwork | 0.217 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.079 |
Data reduction software | DENZO |
Data scaling software | Aimless (0.2.17) |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.150 | 36.760 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.101 | 0.019 | 0.822 |
Rpim | 0.061 | 0.012 | 0.533 |
Total number of observations | 161495 | 2694 | 14058 |
Number of reflections | 43573 | ||
<I/σ(I)> | 12.6 | 51.7 | 1.9 |
Completeness [%] | 99.8 | 96.7 | 98.6 |
Redundancy | 3.7 | 3.6 | 3.3 |
CC(1/2) | 0.998 | 1.000 | 0.685 |
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 |