9MPK

BRD3-BD1 in complex with cyclic peptide 2.1C-Y5A

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	2020-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	48.012, 108.691, 178.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.420 - 2.700
R-factor	0.2582
Rwork	0.256
R-free	0.29550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.467
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]	48.010	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.441
Number of reflections	26581	3485
<I/σ(I)>	6.4
Completeness [%]	100.0
Redundancy	10.4
CC(1/2)	0.982	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Sodium citrate pH 5.5, 20 % w/v PEG 3000