3U0P

Crystal structure of human CD1d-lysophosphatidylcholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-08-15
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.03322
Spacegroup name	I 2 2 2
Unit cell lengths	108.609, 127.189, 332.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.032 - 2.800
R-factor	0.2149
Rwork	0.213
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.811
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.124	0.055	0.748
Number of reflections	55792
<I/σ(I)>	6.6
Completeness [%]	97.5	97.3	78.1
Redundancy	3.9	4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Tris-HCl, 2.0 M Ammonium Sulfate, 0.03 M glycyl-glycyl-glycine, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K