6UXR

Crystal structure of BAK core domain BH3-groove-dimer in complex with LysoPC

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	2016-04-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	55.921, 89.949, 77.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.041 - 1.800
R-factor	0.206
Rwork	0.203
R-free	0.23230
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 (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.041	30.041	1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.059	0.021	2.614
Rmeas	0.061	0.021	2.710
Total number of observations	267375
Number of reflections	18448	752	2914
<I/σ(I)>	28.1	105.82	1.12
Completeness [%]	99.7	96	99.3
Redundancy	14.493	12.799	14.364
CC(1/2)	1.000	1.000	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	calcium chloride, PEG 3350, sodium acetate, sodium HEPES