5FZH
Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 4,5-dihydronaphtho(1,2-b)thiophene-2- carboxylicacid (N11181a) (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 | 144.130, 144.130, 154.160 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 97.008 - 2.090 |
R-factor | 0.1906 |
Rwork | 0.189 |
R-free | 0.22210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5a3p |
RMSD bond length | 0.012 |
RMSD bond angle | 1.313 |
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] | 97.010 | 2.140 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.110 | 1.500 |
Number of reflections | 56332 | |
<I/σ(I)> | 18.1 | 1.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 19.7 | 20.1 |
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 |