7BHW
Crystal structure of MAT2a bound to allosteric inhibitor (compound 29)
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 | 2019-05-10 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.580, 94.199, 117.404 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.380 - 1.150 |
| R-factor | 0.156 |
| Rwork | 0.155 |
| R-free | 0.16700 |
| 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] | 59.217 | 59.217 | 1.212 |
| High resolution limit [Å] | 1.150 | 3.321 | 1.166 |
| Rmerge | 0.035 | 0.026 | 0.374 |
| Rmeas | 0.038 | 0.028 | 0.436 |
| Rpim | 0.015 | 0.011 | 0.220 |
| Total number of observations | 33709 | 19473 | |
| Number of reflections | 114591 | 5676 | 5678 |
| <I/σ(I)> | 21.5 | 50.3 | 2.3 |
| Completeness [%] | 90.4 | 96.5 | 46.9 |
| Redundancy | 6 | 5.9 | 3.4 |
| CC(1/2) | 1.000 | 0.999 | 0.854 |
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) |
