6DQ9

Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)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	117.517, 62.001, 46.725
Unit cell angles	90.00, 92.13, 90.00

Refinement procedure

Resolution	33.100 - 1.748
R-factor	0.1747
Rwork	0.173
R-free	0.19830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ivb
RMSD bond length	0.002
RMSD bond angle	0.525
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]	33.110	1.810
High resolution limit [Å]	1.748	1.748
Rmerge	0.084	0.794
Rpim	0.045	0.442
Number of reflections	34013	3382
<I/σ(I)>	18	2
Completeness [%]	100.0	100
Redundancy	4.4	4.1
CC(1/2)		0.733

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