6ALB

CREBBP bromodomain in complex with Cpd 30 (1-(3-(3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl)-1-(tetrahydro-2H-pyran-4-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 BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	92.004, 60.635, 53.835
Unit cell angles	90.00, 102.69, 90.00

Refinement procedure

Resolution	34.262 - 2.053
R-factor	0.2224
Rwork	0.221
R-free	0.24250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i8g
RMSD bond length	0.008
RMSD bond angle	1.276
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	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.097	0.087	0.460
Rmeas	0.115	0.104	0.558
Rpim	0.062	0.056	0.311
Number of reflections	17377	1755	1695
<I/σ(I)>	8.2
Completeness [%]	95.8	94	94
Redundancy	3.3	3.4	2.9
CC(1/2)		0.985	0.879

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, 19% PEG3350