8DNQ

BRD2-BD1 in complex with cyclic peptide 2.2B

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	2018-10-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.682, 54.370, 76.924
Unit cell angles	90.00, 93.85, 90.00

Refinement procedure

Resolution	44.370 - 1.840
R-factor	0.2115
Rwork	0.209
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oni
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.370	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.095	0.701
Rmeas	0.130	0.762
Rpim	0.089	0.647
Number of reflections	29565	1801
<I/σ(I)>	6.9	1.3
Completeness [%]	98.2	97.4
Redundancy	3.7	3.6
CC(1/2)	0.996	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M trimethylamine N-oxide dihydrate, 0.1 M Tris, pH 8.5, 20% w/v PEG2000 MME