6CW6

Structure of alpha-GC[8,18] bound by CD1d and in complex with the Va14Vb8.2 TCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	78.641, 190.354, 150.785
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.320 - 2.850
R-factor	0.2102
Rwork	0.208
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.276
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	2.900
High resolution limit [Å]	2.850	7.720	2.850
Rmerge	0.139	0.055	0.559
Rmeas	0.159	0.063	0.638
Rpim	0.075	0.031	0.301
Total number of observations	121714
Number of reflections	26851	1436	1319
<I/σ(I)>	5.9
Completeness [%]	99.8	97.9	100
Redundancy	4.5	4.3	4.6
CC(1/2)		0.994	0.704

Crystallization Conditions

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