5TW5

Structure of mouse CD1d with bound glycosphingolipid JJ112

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	42.172, 106.231, 106.892
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.850
R-factor	0.2135
Rwork	0.213
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.365
Data reduction software	Blue
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]	45.000	45.000	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.120	0.044	0.881
Rmeas	0.133
Rpim	0.055
Total number of observations	216626
Number of reflections	40100
<I/σ(I)>	6.5
Completeness [%]	95.3	88.6	98.6
Redundancy	5.4	5.5	5.2
CC(1/2)		0.998	0.724

Crystallization Conditions

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