6ULP

BRD3-BD2 in complex with the cyclic peptide 3.2_3

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	2018-10-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953700
Spacegroup name	I 4
Unit cell lengths	97.568, 97.568, 77.748
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.050 - 2.800
R-factor	0.2121
Rwork	0.210
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s92
RMSD bond length	0.002
RMSD bond angle	0.559
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]	38.870	2.960
High resolution limit [Å]	2.800	2.800
Number of reflections	9024	1304
<I/σ(I)>	29.9
Completeness [%]	99.8
Redundancy	14
CC(1/2)	1.000	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.2 M Calcium chloride dihydrate, 0.1 M Tris 8.0, 20 % w/v PEG 6000