6DMK

A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	24.697, 44.311, 52.916
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	19.298 - 1.660
R-factor	0.2015
Rwork	0.200
R-free	0.23390
RMSD bond length	0.015
RMSD bond angle	1.384
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11_2558)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.300	1.750
High resolution limit [Å]	1.660	1.660
Number of reflections	13513
<I/σ(I)>	17
Completeness [%]	99.7
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M NaNO3, 20.0% PEG 3350, 10.0% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K