6U8I

BRD4-BD2 in complex with the cyclic peptide 3.2_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	2018-08-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 4
Unit cell lengths	69.775, 69.775, 32.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.890 - 2.500
R-factor	0.1917
Rwork	0.189
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uuv
RMSD bond length	0.002
RMSD bond angle	0.439
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]	34.890	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	5558	611
<I/σ(I)>	6.4
Completeness [%]	100.0
Redundancy	4.9
CC(1/2)	0.985	0.817

Crystallization Conditions

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