7BHV
Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28
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 | 2019-04-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97625 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 68.176, 93.853, 117.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 16.930 - 1.160 |
R-factor | 0.149 |
Rwork | 0.149 |
R-free | 0.15700 |
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] | 73.226 | 73.226 | 1.198 |
High resolution limit [Å] | 1.160 | 3.253 | 1.160 |
Rmerge | 0.032 | 0.026 | 0.115 |
Rmeas | 0.035 | 0.029 | 0.150 |
Rpim | 0.014 | 0.012 | 0.095 |
Total number of observations | 36137 | 12564 | |
Number of reflections | 118866 | 5942 | 5943 |
<I/σ(I)> | 27.4 | 58 | 4.6 |
Completeness [%] | 92.2 | 96.3 | 50.4 |
Redundancy | 5.6 | 6.1 | 2.1 |
CC(1/2) | 0.999 | 0.999 | 0.980 |
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) |