5W0E

CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide)

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	2014-09-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	33.815, 49.386, 79.819
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.339 - 1.410
R-factor	0.2301
Rwork	0.229
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8b
RMSD bond length	0.006
RMSD bond angle	0.852
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.339	50.000	1.630
High resolution limit [Å]	1.400	3.380	1.570
Rmerge	0.117	0.087	0.575
Rmeas	0.138	0.101	0.677
Rpim	0.070	0.051	0.348
Number of reflections	34991
<I/σ(I)>	5.1
Completeness [%]	90.4	79.5	94
Redundancy	3.5	3.7	3.5
CC(1/2)		0.985	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	0.2M MgCl2, 0.1M Bis-Tris pH6.5, 22% PEG3350