5W0I

CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	34.879, 48.602, 80.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.060 - 1.430
R-factor	0.1752
Rwork	0.174
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5I8B
RMSD bond length	0.014
RMSD bond angle	1.479
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_2747)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.060	50.000	1.480
High resolution limit [Å]	1.430	3.080	1.430
Rmerge	0.094	0.072	0.530
Rmeas	0.112	0.086	0.627
Rpim	0.059	0.047	0.328
Number of reflections	25858
<I/σ(I)>	10
Completeness [%]	98.8	91.7	98.5
Redundancy	3.5	3.1	3.4
CC(1/2)		0.984	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	0.2 M Li2SO4, 0.1M Bis-Tris pH 6.5, 23% PEG33500