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 |
