9MPD

BRD4-BD1 in complex with cyclic peptide 4.1B

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	2019-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953732
Spacegroup name	P 2 21 21
Unit cell lengths	51.925, 60.410, 80.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.240 - 2.500
R-factor	0.2297
Rwork	0.228
R-free	0.27020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.465
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.240	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.178	1.284
Number of reflections	10371	1066
<I/σ(I)>	10.8
Completeness [%]	100.0	100
Redundancy	10	10
CC(1/2)	0.996	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.01 M Zinc chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000