6AY5

CREBBP bromodomain in complex with Cpd17 (5-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-3-methylbenzo[d]thiazol-2(3H)-one)

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 21 21 21
Unit cell lengths	34.435, 49.232, 80.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.229 - 1.440
R-factor	0.1644
Rwork	0.163
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5I8B
RMSD bond length	0.013
RMSD bond angle	1.335
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	1.490
High resolution limit [Å]	1.440	3.100	1.440
Rmerge	0.081	0.063	0.978
Rmeas	0.085	0.069
Rpim	0.033	0.026	0.395
Total number of observations	178474
Number of reflections	25692	2703	2519
<I/σ(I)>	9.8
Completeness [%]	99.5	97.3	100
Redundancy	6.9	6.8	6.9
CC(1/2)		0.994	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