6CKR

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)	1.0
Spacegroup name	P 1
Unit cell lengths	30.370, 41.470, 57.660
Unit cell angles	100.72, 104.83, 90.50

Refinement procedure

Resolution	36.180 - 1.620
R-factor	0.1895
Rwork	0.187
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f63
RMSD bond length	0.022
RMSD bond angle	2.091
Data reduction software	HKL-3000
Data scaling software	Aimless (0.1.29)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.180	36.180	1.660
High resolution limit [Å]	1.620	7.250	1.620
Rmerge	0.031	0.015	0.335
Rmeas	0.043	0.021	0.474
Rpim	0.031	0.015	0.335
Total number of observations	53962
Number of reflections	28423	334	1023
<I/σ(I)>	13.4
Completeness [%]	83.8	89.3	40.3
Redundancy	1.9	1.9	1.7
CC(1/2)	0.999	0.999	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	15% PEG3350, 50 mM HEPES, pH 7.5