5PJ5

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 54)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97630
Spacegroup name	P 43 21 2
Unit cell lengths	71.246, 71.246, 150.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.330 - 1.240
R-factor	0.1631
Rwork	0.162
R-free	0.18270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d6r
RMSD bond length	0.027
RMSD bond angle	2.390
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.330	29.330	1.260
High resolution limit [Å]	1.240	6.800	1.240
Rmerge	0.111	0.107	0.497
Rmeas	0.116	0.112	0.620
Rpim	0.033	0.034	0.362
Total number of observations	1093663	9001	9572
Number of reflections	106939
<I/σ(I)>	13.1	24.4	1.7
Completeness [%]	97.5	98.9	72.8
Redundancy	10.2	11.1	2.5
CC(1/2)	0.994	0.971	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	28% PEG3350 -- 0.1M HEPES pH 7.0 -- 0.25M ammonium sulfate