4YRP
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with 1-(4-BROMOPHENYL)METHANAMINE (Chem 707)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-05 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 90.182, 119.174, 94.341 |
Unit cell angles | 90.00, 91.36, 90.00 |
Refinement procedure
Resolution | 29.140 - 2.200 |
R-factor | 0.2222 |
Rwork | 0.221 |
R-free | 0.25210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.081 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.27) |
Phasing software | RESOLVE |
Refinement software | REFMAC (refmac_5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.980 | 32.980 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.078 | 0.019 | 0.500 |
Rpim | 0.068 | 0.017 | 0.440 |
Total number of observations | 101869 | 1408 | 6979 |
Number of reflections | 49246 | ||
<I/σ(I)> | 9.1 | 37.2 | 1.7 |
Completeness [%] | 97.6 | 86.2 | 89.8 |
Redundancy | 2.1 | 2.2 | 1.8 |
CC(1/2) | 0.997 | 0.999 | 0.673 |
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 |