6ETT

Crystal structure of KDM4D with tetrazole compound 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-19
Detector	RAYONIX MX-225
Wavelength(s)	0.894
Spacegroup name	P 43 21 2
Unit cell lengths	71.450, 71.450, 150.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.745 - 1.257
R-factor	0.1231
Rwork	0.123
R-free	0.14550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.608
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.897	47.897	1.330
High resolution limit [Å]	1.260	3.760	1.260
Rmerge	0.061	0.021	0.835
Rmeas	0.067	0.023	0.929
Total number of observations	1069690
Number of reflections	202280	7541	32624
<I/σ(I)>	16.45	62.77	2.01
Completeness [%]	99.9	99.8	99.6
Redundancy	5.288	5.436	5.146
CC(1/2)	0.999	0.999	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	100mM HEPES, 180mM ammonium sulphate, 24% PEG 3350