5W0L

CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-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	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-27
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	49.648, 34.055, 80.887
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	28.083 - 1.549
R-factor	0.1944
Rwork	0.193
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5I8B
RMSD bond length	0.008
RMSD bond angle	1.019
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]	28.083	30.000	1.610
High resolution limit [Å]	1.500	3.340	1.550
Rmerge	0.103	0.068	0.603
Rmeas	0.123	0.083	0.714
Rpim	0.066	0.046	0.379
Number of reflections	39427
<I/σ(I)>	6.9
Completeness [%]	99.1	97.4	99.8
Redundancy	3.5	3.3	3.5
CC(1/2)		0.992	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	100 mM Bis-Tris pH 5.5, 200-300 mM KSCN, 21-25% PEG 3350