4YPF
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with quinolin-3-amine (Chem 84)
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 | 64.665, 119.140, 66.100 |
Unit cell angles | 90.00, 92.55, 90.00 |
Refinement procedure
Resolution | 36.000 - 2.200 |
R-factor | 0.2027 |
Rwork | 0.201 |
R-free | 0.24290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.126 |
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] | 36.000 | 36.000 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.061 | 0.015 | 0.581 |
Rpim | 0.041 | 0.011 | 0.432 |
Total number of observations | 72379 | 976 | 4875 |
Number of reflections | 24924 | ||
<I/σ(I)> | 15.1 | 76.6 | 1.8 |
Completeness [%] | 98.4 | 89.1 | 90.2 |
Redundancy | 2.9 | 2.9 | 2.5 |
CC(1/2) | 0.999 | 0.999 | 0.740 |
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 |