4YRE
Crystal structure of T. cruzi Histidyl-tRNA synthetase in complex with (2-bromophenyl)methanol (Chem 145)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-09 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.849, 118.609, 93.516 |
Unit cell angles | 90.00, 91.32, 90.00 |
Refinement procedure
Resolution | 32.760 - 2.250 |
R-factor | 0.2012 |
Rwork | 0.200 |
R-free | 0.22610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3lc0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.141 |
Data reduction software | DENZO |
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] | 33.230 | 33.230 | 2.320 |
High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
Rmerge | 0.113 | 0.022 | 0.563 |
Rpim | 0.086 | 0.017 | 0.435 |
Total number of observations | 116068 | 1762 | 10338 |
Number of reflections | 45938 | ||
<I/σ(I)> | 8.6 | 35.5 | 1.9 |
Completeness [%] | 99.0 | 90.3 | 99.5 |
Redundancy | 2.5 | 2.6 | 2.4 |
CC(1/2) | 0.993 | 0.999 | 0.669 |
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 |