6CYW

Structure of sphingomyelin in complex with mouse CD1d

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)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	42.134, 105.256, 106.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.610 - 1.950
R-factor	0.2237
Rwork	0.223
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q7y
RMSD bond length	0.008
RMSD bond angle	1.112
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0104)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	4.810	1.950
Rmerge	0.104	0.057	0.512
Rmeas	0.119	0.066	0.584
Rpim	0.058	0.032	0.275
Total number of observations	144766
Number of reflections	34716	2547	1935
<I/σ(I)>	9.3
Completeness [%]	97.8	99	82.5
Redundancy	4.2	4	3.9
CC(1/2)		0.994	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	20% PEG3350, 8% Tacsimate, pH 4.0