6G5N

Crystal structure of human SP100 in complex with bromodomain-focused fragment XS039818e 1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine

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	2014-09-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	C 1 2 1
Unit cell lengths	127.879, 45.426, 83.477
Unit cell angles	90.00, 102.14, 90.00

Refinement procedure

Resolution	28.490 - 1.765
R-factor	0.177
Rwork	0.175
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Internal
RMSD bond length	0.006
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1682)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.490	1.810
High resolution limit [Å]	1.760	1.760
Rmerge	0.065	0.667
Rmeas	0.090	0.906
Rpim	0.062	0.610
Number of reflections	45288	3260
<I/σ(I)>	11	1.5
Completeness [%]	97.7	95.6
Redundancy	3.4	3.5
CC(1/2)	0.997	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	277.15	17-26% PEG20K, 0.1M MES pH 6.1, 2-4% ethylene glycol, 4 days