7BHS
Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97628 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.923, 94.019, 117.085 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.110 - 1.050 |
| R-factor | 0.17 |
| Rwork | 0.170 |
| R-free | 0.18500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.110 | 1.146 |
| High resolution limit [Å] | 1.050 | 1.052 |
| Rmerge | 0.093 | 0.807 |
| Rmeas | 0.102 | 0.926 |
| Rpim | 0.041 | 0.441 |
| Number of reflections | 132040 | 6603 |
| <I/σ(I)> | 9.4 | 2.2 |
| Completeness [%] | 93.8 | 49.1 |
| Redundancy | 6 | 4 |
| CC(1/2) | 0.998 | 0.535 |
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) |
