5KE2

Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-03
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.816, 63.891, 69.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 1.560
R-factor	0.1923
Rwork	0.191
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dlm
RMSD bond length	0.009
RMSD bond angle	1.403
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	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.037	0.027	0.471
Rmeas	0.041
Rpim	0.017
Total number of observations	183247
Number of reflections	35386
<I/σ(I)>	19.1
Completeness [%]	99.0	98.5	87.1
Redundancy	5.2	4.9	3.6

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