5B08

Polyketide cyclase OAC from Cannabis sativa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 32 2 1
Unit cell lengths	47.370, 47.370, 175.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.951 - 1.325
R-factor	0.1982
Rwork	0.197
R-free	0.21550
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.027
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (PHENIX (1.10_2152: 000))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.490	1.400
High resolution limit [Å]	1.320	1.400	1.320
Rmerge	0.051	0.389	0.170
Number of reflections	54535
<I/σ(I)>	30.3	3.84	12.2
Completeness [%]	98.7	98	93.5
Redundancy	9.8	5.4	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	278	100mM Tris - HCl, pH 8.8, 25%(w/v) PEG6000, 100mM Sodium malonate
1	VAPOR DIFFUSION, SITTING DROP	8.8	278	100mM Tris - HCl, pH 8.8, 25%(w/v) PEG6000, 100mM Sodium malonate