3LS4

Crystal Structure of Anti-tetrahydrocannabinol Fab Fragment in Complex with THC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9395
Spacegroup name	P 43 21 2
Unit cell lengths	122.760, 122.760, 73.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.731 - 2.000
R-factor	0.216
Rwork	0.213
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Free form structure of the same antibody
RMSD bond length	0.012
RMSD bond angle	1.584
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	2.000
Number of reflections	38070
<I/σ(I)>		4.5
Completeness [%]	99.2	99.9
Redundancy	7.1	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12% PEG 3350, 0.1M sodium Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K