6U8G

BRD4-BD2 in complex with the cyclic peptide 3.1_2_AcK7toA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	58.712, 48.979, 114.152
Unit cell angles	90.00, 101.66, 90.00

Refinement procedure

Resolution	44.870 - 2.600
R-factor	0.2444
Rwork	0.242
R-free	0.29650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.001
RMSD bond angle	0.462
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.390	2.720
High resolution limit [Å]	2.600	2.600
Number of reflections	19874	2433
<I/σ(I)>	6.1
Completeness [%]	99.8
Redundancy	5.7
CC(1/2)	0.976	0.215

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.0 M Ammonium sulfate, 0.1 M BIS-Tris pH 5.5, 1 % w/v PEG 3350