6DMJ

A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-18
Detector	PSI PILATUS 6M
Wavelength(s)	0.920
Spacegroup name	P 21 21 21
Unit cell lengths	39.610, 50.270, 57.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.757 - 1.150
R-factor	0.1601
Rwork	0.158
R-free	0.19360
RMSD bond length	0.020
RMSD bond angle	1.810
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BUSTER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.110	1.180
High resolution limit [Å]	1.150	1.150
Number of reflections	37951
<I/σ(I)>	21.1
Completeness [%]	92.2
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350