5PJV

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 80)

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	71.514, 71.514, 150.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.440 - 1.340
R-factor	0.1567
Rwork	0.156
R-free	0.17510
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d6r
RMSD bond length	0.027
RMSD bond angle	2.401
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]	29.440	29.440	1.360
High resolution limit [Å]	1.340	7.210	1.340
Rmerge	0.077	0.063	0.684
Rmeas	0.080	0.066	0.760
Rpim	0.023	0.020	0.320
Total number of observations	1037327	7490	22035
Number of reflections	88423
<I/σ(I)>	18.5	40.4	2.2
Completeness [%]	99.8	98.6	95.6
Redundancy	11.7	11	5.2
CC(1/2)	0.998	0.994	0.757

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