6CX7

Structure of alpha-GSA[12,6P] 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	79.809, 191.115, 152.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.2092
Rwork	0.208
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.338
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	50.010	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.099	0.076	0.517
Rmeas	0.108	0.083	0.573
Rpim	0.043	0.035	0.239
Number of reflections	36299	1955	1742
<I/σ(I)>	7.4
Completeness [%]	99.5	98.9	97.7
Redundancy	6	5.8	5.5
CC(1/2)		0.989	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	295	16% PEG 3350, 0.02M Citric acid, 0.08 M BIS-TRIS propane, pH 8.8