6UXO

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

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	2015-12-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	158.941, 91.835, 95.716
Unit cell angles	90.00, 107.52, 90.00

Refinement procedure

Resolution	39.454 - 1.799
R-factor	0.2129
Rwork	0.212
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uxm
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.920	45.920	1.830
High resolution limit [Å]	1.799	9.850	1.800
Rmerge	0.079	0.017	2.902
Rmeas	0.092	0.021	3.396
Rpim	0.047	0.011	1.751
Total number of observations		2429	20386
Number of reflections	121101	735	5676
<I/σ(I)>	11.6	51.5	0.5
Completeness [%]	99.6	93.4	95
Redundancy	3.8	3.3	3.6
CC(1/2)	0.999	0.999	0.200

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	ammonium sulfate, n-Dodecyl-b-D-maltoside, sodium acetate