5VCJ

Structure of alpha-galactosylphytosphingosine 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	2017-02-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9790
Spacegroup name	C 2 2 21
Unit cell lengths	79.261, 191.611, 151.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	95.810 - 3.160
R-factor	0.1916
Rwork	0.189
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y 3quz
RMSD bond length	0.007
RMSD bond angle	1.151
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]	95.820	40.000	3.260
High resolution limit [Å]	3.150	6.780	3.150
Rmerge	0.172	0.088	0.441
Rmeas	0.192	0.098	0.505
Rpim	0.083	0.042	0.238
Number of reflections	19762
<I/σ(I)>	3.5
Completeness [%]	98.4	97.8	96.4
Redundancy	5	5.1	4.2
CC(1/2)		0.988	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	20 % polyethylene glycol 3350, 200 mM sodium malonate