9MPH

BRD3-BD1 in complex with cyclic peptide 4.1D

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	2020-03-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953721
Spacegroup name	I 1 2 1
Unit cell lengths	45.703, 135.549, 109.094
Unit cell angles	90.00, 90.10, 90.00

Refinement procedure

Resolution	42.180 - 2.250
R-factor	0.2174
Rwork	0.215
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.569
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]	43.310	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.141	1.584
Number of reflections	31119	2722
<I/σ(I)>	9.4
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	0.996	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M lithium chloride pH 6.8, 20% (w/v) PEG3350