6CWB

Structure of alpha-GSA[8,4P] 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	2015-03-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	78.310, 190.269, 151.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.220 - 2.850
R-factor	0.2182
Rwork	0.215
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.291
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]	95.130	40.000	2.950
High resolution limit [Å]	2.850	6.130	2.850
Rmerge	0.173	0.077	0.674
Rmeas	0.199	0.090	0.773
Rpim	0.097	0.046	0.373
Number of reflections	26745	2776	2627
<I/σ(I)>	6.6
Completeness [%]	99.6	97.7	99.8
Redundancy	4.2	3.9	4.3
CC(1/2)		0.993	0.662

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