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 |