6CW9

Structure of alpha-GC[8,16P] 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	2017-10-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	79.223, 192.026, 151.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.500 - 2.000
R-factor	0.1914
Rwork	0.190
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.009
RMSD bond angle	1.357
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]	50.010	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.085	0.051	0.566
Rmeas	0.091	0.056	0.613
Rpim	0.033	0.021	0.231
Number of reflections	77934	4130	3857
<I/σ(I)>	7.4
Completeness [%]	99.5	99.3	99.5
Redundancy	7.3	7.3	6.8
CC(1/2)		0.978	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.1	295	0.06M Citric acid, 0.04M BIS-TRIS propane, 16% PEG 3350, pH 4.1