5KE3

Crystal structure of SETDB1 Tudor domain in complex with fragment MRT0181a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-28
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	54.300, 63.342, 69.187
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 1.700
R-factor	0.1941
Rwork	0.193
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dlm
RMSD bond length	0.008
RMSD bond angle	1.311
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.062	0.038	0.962
Rmeas	0.065
Rpim	0.025
Total number of observations	182110
Number of reflections	26933
<I/σ(I)>	10.7
Completeness [%]	99.9	97.8	100
Redundancy	6.8	6	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	295	25% PEG 3350, 0.2M LiSO4, 0.1M Bis-Tris pH6.5