6BPI

Crystal structure of SETDB1 Tudor domain with aryl triazole fragment peptide conjugates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-08
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.731, 63.756, 69.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.010 - 1.640
R-factor	0.18822
Rwork	0.188
R-free	0.19939
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.355
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.640	4.450	1.640
Rmerge	0.034	0.020	0.645
Rmeas	0.036	0.022	0.717
Rpim	0.013	0.008	0.305
Total number of observations	227487
Number of reflections	30573	1668	1486
<I/σ(I)>	15.9
Completeness [%]	99.9	98.7	99.1
Redundancy	7.4	7	5
CC(1/2)		1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	25% PEG 3350, 0.2M LiSO4, 0.1M Bis-Tris pH 6.5