6CXF

Structure of alpha-GSA[26,P5p] bound by CD1d and in complex with the Va14Vb8.2 TCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	78.933, 191.781, 151.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 2.500
R-factor	0.1989
Rwork	0.197
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.321
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.089	0.047	0.472
Rmeas	0.101	0.053	0.538
Rpim	0.046	0.025	0.252
Number of reflections	39875	4092	3925
<I/σ(I)>	6.4
Completeness [%]	98.7	96.3	98.1
Redundancy	4.4	4.3	4
CC(1/2)		0.997	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.1	295	16% PEG 3350, 0.06M Citric acid, 0.04M BIS-TRIS propane pH 4.1