4LZS

Crystal Structure of BRD4(1) bound to inhibitor XD46

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	37.420, 43.900, 77.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.400 - 2.200
R-factor	0.1946
Rwork	0.192
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.307
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.765	12.400	2.280
High resolution limit [Å]	2.200	8.520	2.200
Rmerge	0.136	0.063	0.307
Total number of observations		245	1861
Number of reflections	6808
<I/σ(I)>	6	10.1	3.3
Completeness [%]	99.2	67.2	99.7
Redundancy	2.9	2.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	NaCitrate, PEG 3,350, pH 7.5, vapor diffusion, temperature 293K