7BHR
Crystal structure of MAT2a with triazinone fragment 1 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 | 2018-07-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.454, 94.211, 117.297 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.640 - 1.080 |
| R-factor | 0.168 |
| Rwork | 0.167 |
| R-free | 0.18300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 58.650 | 58.640 | 1.110 |
| High resolution limit [Å] | 1.080 | 4.830 | 1.080 |
| Rmerge | 0.062 | 0.047 | 0.948 |
| Rmeas | 0.068 | 0.051 | 1.093 |
| Rpim | 0.027 | 0.021 | 0.529 |
| Total number of observations | 12120 | 23783 | |
| Number of reflections | 144857 | 1931 | 6068 |
| <I/σ(I)> | 11.6 | 37.3 | 1.1 |
| Completeness [%] | 91.2 | 99.7 | 52.4 |
| Redundancy | 6.2 | 6.3 | 3.9 |
| CC(1/2) | 0.997 | 0.985 | 0.626 |
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) |
