6ALC

CREBBP bromodomain in complex with Cpd 4 (1-(1-(cyclopropylmethyl)-3-(1H-indol-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	PIXEL
Collection date	2013-11-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	H 3
Unit cell lengths	124.924, 124.924, 40.241
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.287 - 1.391
R-factor	0.19
Rwork	0.189
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i83
RMSD bond length	0.012
RMSD bond angle	1.247
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_2747)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.287	32.287	1.396
High resolution limit [Å]	1.391	6.442	1.391
Rmerge	0.068	0.035	0.615
Rmeas	0.073	0.039	0.680
Rpim	0.028	0.016	0.288
Number of reflections	46940	443	481
<I/σ(I)>	13.3
Completeness [%]	99.9	94.1	100
Redundancy	6.4	6.2	5.7

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