3U78

E67-2 selectively inhibits KIAA1718, a human histone H3 lysine 9 Jumonji demethylase

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	2010-04-25
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 61 2 2
Unit cell lengths	77.429, 77.429, 289.685
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.593 - 2.689
R-factor	0.2051
Rwork	0.198
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kva
RMSD bond length	0.008
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.1_336))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.593	2.890
High resolution limit [Å]	2.689	2.689
Rmerge	0.124	0.708
Number of reflections	14476
<I/σ(I)>	25.5	5.2
Completeness [%]	99.9	100
Redundancy	18.7	19.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	290	15-20% v/v PEG5000 MME, 0.2 M calcium chloride, 0.1 M Bis-Tris, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 290K