6BHH

Crystal structure of SETDB1 with a modified H3 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-12-10
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	37.799, 71.804, 52.544
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	36.610 - 1.850
R-factor	0.1947
Rwork	0.193
R-free	0.23740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	earlier version of model from PDB entry 6BHD
RMSD bond length	0.013
RMSD bond angle	1.389
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.610	36.610	1.860
High resolution limit [Å]	1.820	9.100	1.820
Rmerge	0.121	0.041	1.179
Rmeas	0.143	0.049	1.391
Rpim	0.074	0.026	0.729
Total number of observations	88658	674	5076
Number of reflections	24394
<I/σ(I)>	7.9	27	1.1
Completeness [%]	99.8	95.2	99.9
Redundancy	3.6	3.4	3.6
CC(1/2)	0.995	0.997	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	25% PEG3350, 0.2 M lithium sulfate, 0.1 M HEPES