6CXA

Structure of alpha-GSA[20,6P] 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	2017-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	79.051, 190.450, 151.085
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.650
R-factor	0.1979
Rwork	0.195
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.322
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]	40.000	40.000	2.740
High resolution limit [Å]	2.650	5.700	2.650
Rmerge	0.120	0.078	0.493
Rmeas	0.139	0.091	0.583
Rpim	0.069	0.045	0.302
Number of reflections	32558	3342	3182
<I/σ(I)>	7
Completeness [%]	97.2	94.7	96.3
Redundancy	3.5	3.4	3.4
CC(1/2)		0.990	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	20% PEG 3350, 8% Tacsimate pH 4.0