6AU2

Crystal structure of SETDB1 Tudor domain with aryl triazole fragments

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-16
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	55.202, 63.273, 69.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 1.630
R-factor	0.1892
Rwork	0.189
R-free	0.20800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.463
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.048	0.025	0.773
Rmeas	0.052	0.027	0.839
Rpim	0.020	0.011	0.323
Total number of observations	211161
Number of reflections	31031	1676	1524
<I/σ(I)>	10.7
Completeness [%]	99.9	98.1	100
Redundancy	6.8	6.1	6.6
CC(1/2)		0.999	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	25% PEG3350, 0.2M LiSO4, 0.1M Bis-Tris pH 6.5