6AU3

Crystal structure of SETDB1 Tudor domain with aryl triazole fragments

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	55.172, 63.528, 69.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.040 - 1.800
R-factor	0.1791
Rwork	0.179
R-free	0.19030
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.473
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.065	0.034	0.941
Rmeas	0.068	0.037
Rpim	0.025	0.014	0.362
Number of reflections	23527	1303	1149
<I/σ(I)>	10.3
Completeness [%]	100.0	99.2	100
Redundancy	7.5	6.9	7.6
CC(1/2)		0.999	0.741

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