6CXE

Structure of alpha-GSA[26,6P] 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	78.437, 189.071, 150.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.2096
Rwork	0.209
R-free	0.24810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.311
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.078	0.057	0.464
Rmeas	0.086	0.062	0.515
Rpim	0.035	0.026	0.218
Number of reflections	67704	7082	6058
<I/σ(I)>	8.4
Completeness [%]	96.7	96.9	87.9
Redundancy	5.8	5.8	5.1
CC(1/2)		0.996	0.879

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