7SH4

CD1a-phosphatidylglycerol binary structure

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	PIXEL
Collection date	2020-10-01
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	42.225, 89.790, 105.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.370 - 2.000
R-factor	0.1943
Rwork	0.193
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7koz
RMSD bond length	0.005
RMSD bond angle	0.808
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.370	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	27852	1996
<I/σ(I)>	11.9
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.998	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	20-25% PEG 1500, 0.1M MMT pH 5.5