6CWE

Structure of alpha-GSA[8,6P] 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)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	78.180, 190.168, 150.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.2057
Rwork	0.204
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.009
RMSD bond angle	1.324
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	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.083	0.042	0.644
Rmeas	0.094	0.047	0.733
Rpim	0.043	0.021	0.341
Total number of observations	249083
Number of reflections	57216	5749	5674
<I/σ(I)>	8.8
Completeness [%]	99.4	95.6	100
Redundancy	4.4	4.4	4.3
CC(1/2)		0.998	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	20% PEG 4000, 0.2M di-Ammonium tartrate