3U4S

Histone Lysine demethylase JMJD2A in complex with T11C peptide substrate crosslinked to N-oxalyl-D-cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97630
Spacegroup name	P 21 21 2
Unit cell lengths	99.819, 150.060, 55.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.281 - 2.150
R-factor	0.1828
Rwork	0.181
R-free	0.22190
RMSD bond length	0.013
RMSD bond angle	1.119
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.1)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.077	0.036	0.449
Number of reflections	46669
<I/σ(I)>	10.8
Completeness [%]	99.7	98.5	98.5
Redundancy	4.8	4.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	20% PEG 3350, 0.1M citrate, 2 mM NiCl2, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K