5FZ0
Crystal structure of the catalytic domain of human JARID1B in complex with 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide (N08137b) (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 | 143.880, 143.880, 153.470 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 96.735 - 2.420 |
R-factor | 0.1939 |
Rwork | 0.192 |
R-free | 0.23320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ENRTY 5A3P |
RMSD bond length | 0.012 |
RMSD bond angle | 1.356 |
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] | 96.730 | 2.480 |
High resolution limit [Å] | 2.420 | 2.420 |
Rmerge | 0.140 | 1.500 |
Number of reflections | 36349 | |
<I/σ(I)> | 20.7 | 1.3 |
Completeness [%] | 100.0 | 100 |
Redundancy | 19.9 | 21 |
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 |