3PDQ

Crystal structure of JMJD2A complexed with bipyridyl inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97950
Spacegroup name	P 21 21 2
Unit cell lengths	100.770, 149.440, 57.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.469 - 1.989
R-factor	0.169
Rwork	0.167
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ox0
RMSD bond length	0.008
RMSD bond angle	1.087
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.549	49.813	2.100
High resolution limit [Å]	1.989	6.290	1.990
Rmerge		0.028	0.599
Rmeas		0.031	0.653
Rpim		0.012	0.257
Total number of observations		12148	55049
Number of reflections	60331
<I/σ(I)>	13.8	33.4	3
Completeness [%]	100.0	98.9	100
Redundancy	6.3	5.9	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	0.1M Citrate, 4mM NiCl2, 17.5% PEG 3350, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K