6CX5

Structure of alpha-GSA[8,8P] 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)	0.9790
Spacegroup name	C 2 2 21
Unit cell lengths	78.769, 190.790, 150.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.2161
Rwork	0.214
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.353
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]	40.000	40.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.108	0.067	0.697
Rmeas	0.121	0.077	0.784
Rpim	0.054	0.036	0.353
Total number of observations	220939
Number of reflections	44947	4711	4419
<I/σ(I)>	8.5
Completeness [%]	100.0	99.7	100
Redundancy	4.9	4.6	4.9
CC(1/2)		0.994	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	16% PEG 3350, 0.1M Sodium citrate tribasic pH 5.6, 2% Tacsimate pH5.0