9MPI

BRD4-BD1 in complex with cyclic peptide 4.1A

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	2021-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	100.080, 100.080, 33.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.380 - 2.870
R-factor	0.2692
Rwork	0.266
R-free	0.32510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.563
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]	35.380	3.320
High resolution limit [Å]	2.870	3.100
Rmerge	0.259
Number of reflections	8184	1447
<I/σ(I)>	3.7
Completeness [%]	94.0	91.2
Redundancy	3.7
CC(1/2)	0.955	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	0.2 M Sodium formate, 20 % w/v PEG 3350