9MPF

BRD3-BD1 in complex with cyclic peptide 2.1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 65
Unit cell lengths	63.425, 63.425, 85.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.150 - 2.700
R-factor	0.1933
Rwork	0.192
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.543
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]	46.150	2.840
High resolution limit [Å]	2.700	2.700
Rmerge	0.199	0.766
Number of reflections	5385	709
<I/σ(I)>	12.7
Completeness [%]	99.8
Redundancy	11.4
CC(1/2)	0.993	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Lithium sulfate, 0.1 M Phosphate/citrate pH 4.2, 20 % w/v PEG 1000