9LPD
Crystal structure of Escherichia coli trptophanyl-tRNA synthetase in complex with tirabrutinib
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.773, 79.435, 79.278 |
| Unit cell angles | 90.00, 105.71, 90.00 |
Refinement procedure
| Resolution | 30.650 - 2.050 |
| R-factor | 0.233 |
| Rwork | 0.232 |
| R-free | 0.24990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8i1y |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.253 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.320 | 2.160 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.077 | 0.473 |
| Rmeas | 0.093 | 0.565 |
| Rpim | 0.052 | 0.306 |
| Number of reflections | 46067 | 6713 |
| <I/σ(I)> | 8.4 | 2.4 |
| Completeness [%] | 98.6 | |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 290 | 0.15 M ammonium sulfate, 0.1M HEPES pH 7.5, 25% w/v PEG 3,350 |
