4YRT
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with N-(5-hydroxynaphthalen-2-yl)propanamide (Chem 1781)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-21 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 65.432, 119.340, 66.302 |
Unit cell angles | 90.00, 93.39, 90.00 |
Refinement procedure
Resolution | 29.090 - 2.050 |
R-factor | 0.1874 |
Rwork | 0.185 |
R-free | 0.22560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.145 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.6) |
Phasing software | REFMAC |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.090 | 37.370 | 2.110 |
High resolution limit [Å] | 2.050 | 8.940 | 2.050 |
Rmerge | 0.054 | 0.011 | 0.461 |
Rpim | 0.041 | 0.009 | 0.368 |
Total number of observations | 79897 | 924 | 4533 |
Number of reflections | 31152 | ||
<I/σ(I)> | 15.6 | 77.6 | 1.9 |
Completeness [%] | 98.0 | 91.6 | 87.7 |
Redundancy | 2.6 | 2.5 | 2.1 |
CC(1/2) | 0.998 | 1.000 | 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 |