6UXQ

Crystal structure of BAK core domain BH3-groove-dimer in complex with POPC and C8E4

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	CCD
Collection date	2016-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	84.318, 150.086, 51.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.025 - 1.696
R-factor	0.1811
Rwork	0.179
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uxo
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.15-3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.025	43.025	1.800
High resolution limit [Å]	1.696	5.060	1.700
Rmerge	0.104	0.039	1.596
Rmeas	0.112	0.042	1.720
Number of reflections	36562	1503	5642
<I/σ(I)>	11.7	35.15	1.47
Completeness [%]	99.2	99.1	95.9
Redundancy	7.195	6.671	7.123
CC(1/2)	0.998	0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	ammonium sulphate, trisodium citrate, tetraethylene glycol monooctyl ether, 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine