5TW2

Structure of mouse CD1d with bound alpha-galactosylsphingamide JG168

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	2015-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.15
Spacegroup name	P 21 21 21
Unit cell lengths	42.203, 107.466, 109.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.200 - 1.750
R-factor	0.2032
Rwork	0.203
R-free	0.22134
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.329
Data reduction software	HKL
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.061	0.034	0.509
Rmeas	0.069
Rpim	0.033
Total number of observations	219721
Number of reflections	51068
<I/σ(I)>	14.3
Completeness [%]	99.7	98.8	100
Redundancy	4.3	4.3	4.3
CC(1/2)		0.998	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	20% PEG 4000, 8% Tacsimate