5W0F

CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-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 BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	35.195, 48.256, 80.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.910 - 1.600
R-factor	0.1862
Rwork	0.185
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 5I8B
RMSD bond length	0.006
RMSD bond angle	0.867
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]	30.910	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.101	0.063	0.680
Rmeas	0.109	0.069	0.738
Rpim	0.042	0.028	0.283
Number of reflections	18355
<I/σ(I)>	9.3
Completeness [%]	97.4	85.5	94.4
Redundancy	6.8	6	6.4
CC(1/2)		0.994	0.880

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