6ULV

BRD4-BD1 in complex with the cyclic peptide 4.2_1

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	2018-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953700
Spacegroup name	P 65 2 2
Unit cell lengths	112.288, 112.288, 235.579
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.620 - 2.200
R-factor	0.2004
Rwork	0.198
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.004
RMSD bond angle	0.682
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]	47.620	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	45427	3838
<I/σ(I)>	9.2
Completeness [%]	100.0
Redundancy	33.3
CC(1/2)	0.997	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Sodium Iodide (150-250mM), PEG 3350 (15-25%) and 100mM Bis Tris Propane