5PMS

PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 186)

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	71.711, 71.711, 150.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.510 - 1.240
R-factor	0.1614
Rwork	0.161
R-free	0.17990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4d6r
RMSD bond length	0.029
RMSD bond angle	2.410
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]	29.510	29.510	1.260
High resolution limit [Å]	1.240	6.780	1.240
Rmerge	0.072	0.051	0.743
Rmeas	0.075	0.053	0.853
Rpim	0.021	0.015	0.399
Total number of observations	1242513	10020	17436
Number of reflections	110658
<I/σ(I)>	18.8	52.8	1.7
Completeness [%]	98.6	98.9	83.8
Redundancy	11.2	12.2	3.8
CC(1/2)	0.999	0.999	0.631

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