8XAR
Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 54
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-04-02 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.97935 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.180, 94.160, 117.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.120 - 1.190 |
| R-factor | 0.11197 |
| Rwork | 0.111 |
| R-free | 0.12991 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7bhr |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.437 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.120 | 1.210 |
| High resolution limit [Å] | 1.190 | 1.190 |
| Rmerge | 0.078 | 1.317 |
| Rmeas | 0.081 | 1.371 |
| Rpim | 0.022 | 0.379 |
| Total number of observations | 65936 | |
| Number of reflections | 117262 | 5304 |
| <I/σ(I)> | 18.2 | 2.3 |
| Completeness [%] | 97.6 | |
| Redundancy | 13.2 | 12.4 |
| CC(1/2) | 0.999 | 0.799 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M Tris pH 8.0; 0.2M LiCl; 10% EG; 18%-22% PEG6000 |
