9MXK

BRD4-BD1 in complex with cyclic peptide 4.1C

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	2018-10-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 31
Unit cell lengths	70.121, 70.121, 90.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.751 - 1.730
Rwork	0.176
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.862
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.751	19.751	1.832
High resolution limit [Å]	1.730	4.874	1.730
Rmeas	0.147	0.053	1.367
Number of reflections	45685	2284	2284
<I/σ(I)>	7.5	19.9	1.3
Completeness [%]	94.6	100	47.3
Redundancy	7.4	7.5	7.2
CC(1/2)	0.999	0.999	0.242

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES pH 7.5, 42% v/v Polyethylene glycol 200