8XB0
Structure-Based Design and Optimization of Methionine Adenosyltransferase 2A (MAT2A) Inhibitors with SAM and Compound 292
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979191 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.276, 94.105, 117.011 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.570 - 1.120 |
| R-factor | 0.12449 |
| Rwork | 0.124 |
| R-free | 0.13860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8xar |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.360 |
| 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] | 73.330 | 1.140 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmerge | 0.065 | 0.895 |
| Rmeas | 0.071 | 1.030 |
| Rpim | 0.027 | 0.492 |
| Total number of observations | 940745 | 30882 |
| Number of reflections | 143430 | 6806 |
| <I/σ(I)> | 14.8 | 2.2 |
| Completeness [%] | 99.6 | |
| Redundancy | 6.6 | 4.5 |
| CC(1/2) | 0.998 | 0.527 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M Tris pH 8, 0.2 M LiCl, 10%EG; 19%PEG6000 |
