7BHX
Crystal structure of MAT2a bound to allosteric inhibitor (compound 31)
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) | 0.81533 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.044, 94.026, 117.054 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.670 - 1.080 |
| R-factor | 0.159 |
| Rwork | 0.158 |
| R-free | 0.17200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| 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] | 58.827 | 58.827 | 1.172 |
| High resolution limit [Å] | 1.079 | 3.240 | 1.079 |
| Rmerge | 0.093 | 0.031 | 1.383 |
| Rmeas | 0.096 | 0.032 | 1.436 |
| Rpim | 0.026 | 0.009 | 0.385 |
| Total number of observations | 1654788 | 83278 | 83089 |
| Number of reflections | 121124 | 6054 | 6056 |
| <I/σ(I)> | 13.4 | 63.9 | 1.8 |
| Completeness [%] | 94.0 | 96.9 | 68.5 |
| Redundancy | 13.7 | 13.8 | 13.7 |
| CC(1/2) | 1.000 | 1.000 | 0.743 |
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) |
