8DQI
Crystal structure of pyrrolysyl-tRNA synthetase from Methanomethylophilus alvus engineered for acridone amino acid (RS1) bound to ATP and acridone after 2- weeks of crystal growth
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-10-29 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | .976 |
| Spacegroup name | I 4 |
| Unit cell lengths | 110.795, 110.795, 113.774 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.430 - 1.540 |
| R-factor | 0.1675 |
| Rwork | 0.167 |
| R-free | 0.18580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6jp2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.081 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX (1.20.1_4487) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.430 | 45.430 | 1.570 |
| High resolution limit [Å] | 1.540 | 8.440 | 1.540 |
| Rmerge | 0.083 | 0.026 | 2.790 |
| Rmeas | 0.087 | 0.028 | 2.893 |
| Rpim | 0.023 | 0.008 | 0.763 |
| Total number of observations | 1428963 | 8226 | 70876 |
| Number of reflections | 101122 | 633 | 4977 |
| <I/σ(I)> | 16.9 | 63.9 | 1 |
| Completeness [%] | 100.0 | 98.4 | 100 |
| Redundancy | 14.1 | 13 | 14.2 |
| CC(1/2) | 1.000 | 1.000 | 0.357 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 3350, Sodium citrate tribasic dihydrate, magnesium chloride |
