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