5KH6

SETDB1 in complex with a fragment candidate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	55.760, 63.810, 70.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.690 - 2.050
R-factor	0.18
Rwork	0.178
R-free	0.23500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	isomorphous crystal stucture of SETDB1 in complex with a different fragment candidate
RMSD bond length	0.010
RMSD bond angle	0.720
Data reduction software	autoXDS
Data scaling software	Aimless (0.5.26)
Refinement software	BUSTER-TNT (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.690	27.690	1.910
High resolution limit [Å]	1.870	8.970	1.870
Rmerge	0.137	0.028	1.536
Rmeas	0.149
Rpim	0.058
Total number of observations	137998
Number of reflections	21344
<I/σ(I)>	10.1
Completeness [%]	99.9	96.7	99.9
Redundancy	6.5	5.5	6.8
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25% PEG-3350, 0.2M lithium sulfate, 0.1M bis-tris. Trypsin had been added to the protein stock solution.