8I2M
The crystal structure of homodimeric E. coli tryptophanyl-tRNA synthetase bound with niraparib at one of its two active sites
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 110 |
Detector technology | PIXEL |
Collection date | 2022-03-01 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 61.656, 79.761, 77.338 |
Unit cell angles | 90.00, 106.32, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.20313 |
Rwork | 0.202 |
R-free | 0.23439 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5v0i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.135 |
Data reduction software | CrysalisPro |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.210 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmeas | 0.121 | 0.570 |
Rpim | 0.052 | 0.310 |
Total number of observations | 19573 | |
Number of reflections | 42029 | 6115 |
<I/σ(I)> | 11.1 | 2.5 |
Completeness [%] | 99.9 | |
Redundancy | 5 | 3.2 |
CC(1/2) | 0.994 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 0.16M Ammonium sulfate, 0.1M HEPES pH 7.5, 25% PEG 3350 |