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