4LYW

Crystal Structure of BRD4(1) bound to inhibitor XD14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-07-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	41.810, 47.920, 57.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.562 - 1.950
R-factor	0.1985
Rwork	0.197
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.373
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.800	8.330	1.910
High resolution limit [Å]	1.860	5.890	1.860
Rmerge	0.064	0.022	0.345
Number of reflections	8320	178	449
<I/σ(I)>	12.44	35.12	3.44
Completeness [%]	81.5	75.4	60.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	NaFormate, pH 7.5, vapor diffusion, temperature 293K