6DML

A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.570, 48.850, 61.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.135 - 1.500
R-factor	0.1476
Rwork	0.145
R-free	0.19230
RMSD bond length	0.011
RMSD bond angle	1.306
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]	38.140	1.580
High resolution limit [Å]	1.500	1.500
Number of reflections	21405
<I/σ(I)>	15.5
Completeness [%]	15.5
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	20% PEG3350, 0.2M NANO3, 0.1M BIS-TRIS-PROPANE PH8.5