6U6K

BRD4-BD1 in complex with the cyclic peptide 3.1_3

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)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	121.957, 41.903, 29.538
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	39.620 - 1.700
R-factor	0.1818
Rwork	0.180
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.007
RMSD bond angle	0.934
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]	39.620	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	16495	887
<I/σ(I)>	9
Completeness [%]	99.7
Redundancy	3.3
CC(1/2)	0.997	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MMT 7.0 25 % w/v PEG 1500