6DQF

LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N68 i.e. 2-(1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)thieno[3,2-b]pyridine-7-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-16
Detector	RAYONIX MX-300
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	116.500, 62.112, 46.661
Unit cell angles	90.00, 92.48, 90.00

Refinement procedure

Resolution	32.905 - 1.688
R-factor	0.1866
Rwork	0.185
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.002
RMSD bond angle	0.502
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.910	1.750
High resolution limit [Å]	1.688	1.688
Rmerge	0.102	0.933
Rpim	0.045	0.500
Number of reflections	37297	3624
<I/σ(I)>	16.5	1.5
Completeness [%]	99.8	98.1
Redundancy	5.9	4.1
CC(1/2)		0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2) 0-20% glycerol 25 mM (Na/K) dibasic/monobasic phosphate