7BHT
Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.89685 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.873, 93.926, 116.965 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.400 - 1.052 |
| R-factor | 0.157 |
| Rwork | 0.156 |
| R-free | 0.17500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.817 | 19.817 | 1.142 |
| High resolution limit [Å] | 1.050 | 3.265 | 1.052 |
| Rmerge | 0.105 | 0.041 | 1.506 |
| Rmeas | 0.109 | 0.042 | 1.561 |
| Rpim | 0.030 | 0.012 | 0.410 |
| Total number of observations | 79158 | 86705 | |
| Number of reflections | 120837 | 6042 | 6042 |
| <I/σ(I)> | 12.1 | 50.7 | 1.8 |
| Completeness [%] | 94.9 | 100 | 72.3 |
| Redundancy | 13.4 | 13.1 | 14.4 |
| CC(1/2) | 0.999 | 0.999 | 0.736 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 8-12 % PEG8000, 8-12 % ethylene glycol, 0.1 M HEPES pH 8.0; soaked with 0.01 M compound (10 % DMSO) |
