6AY3

CREBBP bromodomain in complex with Cpd16 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1H-indole-3-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	33.910, 80.448, 48.522
Unit cell angles	90.00, 109.06, 90.00

Refinement procedure

Resolution	29.775 - 1.391
R-factor	0.2036
Rwork	0.202
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5I8B
RMSD bond length	0.014
RMSD bond angle	1.421
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]	50.000	50.000	1.440
High resolution limit [Å]	1.390	2.990	1.390
Rmerge	0.084	0.050	0.677
Rmeas	0.099	0.058	0.798
Rpim	0.051	0.030	0.417
Total number of observations	181476
Number of reflections	49193	4997	4889
<I/σ(I)>	8
Completeness [%]	99.8	99.4	99.9
Redundancy	3.7	3.8	3.6
CC(1/2)		0.995	0.653

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