5PLY

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 156)

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	71.428, 71.428, 150.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.380
R-factor	0.1549
Rwork	0.154
R-free	0.17860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d6r
RMSD bond length	0.026
RMSD bond angle	2.388
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]	29.400	29.400	1.400
High resolution limit [Å]	1.380	7.290	1.380
Rmerge	0.062	0.036	0.863
Rmeas	0.065	0.038	0.904
Rpim	0.018	0.011	0.264
Total number of observations	1016879	7782	43036
Number of reflections	80897
<I/σ(I)>	25	85.4	2.8
Completeness [%]	99.7	98.6	95
Redundancy	12.6	11.8	10.7
CC(1/2)	0.999	0.997	0.822

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