5FZ7
Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment ethyl 2-amino-4-thiophen-2-ylthiophene-3- carboxylate (N06131b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-04 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 143.300, 143.300, 152.810 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 96.334 - 2.300 |
| R-factor | 0.1865 |
| Rwork | 0.184 |
| R-free | 0.22550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5a3p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.104 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | DIMPLE |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.330 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.080 | 0.790 |
| Number of reflections | 41682 | |
| <I/σ(I)> | 31.9 | 5.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 24.6 | 25.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 0.1M HEPES PH 7.5 -- 0.8M POTASSIUM PHOSPHATE DIBASIC -- 0.8M SODIUM PHOSPHATE MONOBASIC |
