5KTW

CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	173
Detector technology	CCD
Collection date	2013-09-26
Detector	ADSC QUANTUM 4
Wavelength(s)	0.973
Spacegroup name	P 1 21 1
Unit cell lengths	59.614, 44.395, 66.811
Unit cell angles	90.00, 106.50, 90.00

Refinement procedure

Resolution	36.489 - 1.087
R-factor	0.1632
Rwork	0.163
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.563
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1492)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.395	44.395	1.091
High resolution limit [Å]	1.087	5.045	1.087
Rmerge	0.062	0.037	0.530
Rmeas	0.073
Rpim	0.039
Total number of observations	486509
Number of reflections	137643
<I/σ(I)>	13.2
Completeness [%]	97.9	92.4	95.2
Redundancy	3.5	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.2 M potassium thiocyanate, 0.1 M Bis-Tris pH 5.5, 5% v/v ethylene glycol, 23% PEG 3350