5KTX

CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone)

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]	277
Detector technology	CCD
Collection date	2014-04-16
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	35.255, 49.320, 80.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.660 - 1.270
R-factor	0.1659
Rwork	0.166
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.872
Data reduction software	DENZO
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (dev-2363_2363)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.660	24.660	1.300
High resolution limit [Å]	1.270	5.680	1.270
Rmerge		0.030	0.298
Number of reflections	36093
<I/σ(I)>	25.9	14.5	2.6
Completeness [%]	96.0	98.1	70.8
Redundancy	6.4	6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	287	0.2 M potassium thiocyanate, 0.1 M Bis-Tris pH 5.5, 5% v/v ethylene glycol, 23% PEG 3350