5KCH

SETDB1 in complex with an early stage, low affinity fragment candidate modelled at reduced occupancy into weak electron density

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	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	55.967, 63.607, 70.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.820 - 1.700
R-factor	0.2171
Rwork	0.215
R-free	0.25750
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5kco
RMSD bond length	0.013
RMSD bond angle	1.079
Data reduction software	xia2
Data scaling software	Aimless (0.5.26)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.820	43.820	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.128	0.050	1.151
Rmeas	0.140	0.056	1.255
Rpim	0.055	0.023	0.494
Total number of observations	176868	1379	9375
Number of reflections	28318
<I/σ(I)>	10.5	33.5	1.4
Completeness [%]	99.9	99.6	100
Redundancy	6.2	5.8	6.3
CC(1/2)	0.997	0.996	0.671

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.