6U74

BRD4-BD1 in complex with the cyclic peptide 3.1_2

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	2018-03-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	58.680, 49.227, 115.938
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	45.510 - 1.850
R-factor	0.2861
Rwork	0.284
R-free	0.32340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.002
RMSD bond angle	0.570
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.130	1.890
High resolution limit [Å]	1.850	1.850
Number of reflections	55604	3437
<I/σ(I)>	4.5
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)	0.977	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Sodium malonate dibasic monohydrate, 0.1 M Bis-Tris propane 7.5, 20 % w/v PEG 3350