6CKS

Crystal Structure of BRD4 with QC4956

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	80
Detector technology	CCD
Collection date	2013-08-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	41.830, 49.120, 56.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.720
R-factor	0.1677
Rwork	0.165
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f63
RMSD bond length	0.021
RMSD bond angle	2.050
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.780
High resolution limit [Å]	1.720	3.700	1.720
Rmerge	0.070	0.045	0.474
Total number of observations	73555
Number of reflections	12897	1418	1171
<I/σ(I)>	10.1
Completeness [%]	99.3	99.9	92.9
Redundancy	5.7	5.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG6000, 50 mM TRIS, pH 7.7, 5% ethylene glycol