6CX9

Structure of alpha-GSA[16,6P] 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	78.891, 190.130, 151.043
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.360
R-factor	0.1935
Rwork	0.192
R-free	0.23510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3quz
RMSD bond length	0.008
RMSD bond angle	1.275
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	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.089	0.069	0.449
Rmeas	0.101	0.077	0.510
Rpim	0.045	0.034	0.231
Number of reflections	43262	4291	4324
<I/σ(I)>	7.7
Completeness [%]	92.6	87.5	93.7
Redundancy	4.2	4.2	4.3
CC(1/2)		0.992	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	12% PEG 3350, 0.1M sodium malonate pH 4.0