5B0B

Polyketide cyclase OAC from Cannabis sativa, I7F mutant

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	2014-11-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	43.400, 45.253, 94.408
Unit cell angles	90.00, 96.30, 90.00

Refinement procedure

Resolution	43.138 - 2.187
R-factor	0.2041
Rwork	0.202
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b08
RMSD bond length	0.010
RMSD bond angle	1.289
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.180	4.700	2.180
Rmerge	0.074	0.038	0.296
Rmeas	0.087	0.045	0.346
Rpim	0.045	0.023	0.179
Total number of observations	70778
Number of reflections	19023
<I/σ(I)>	10.5
Completeness [%]	99.3	99.6	96
Redundancy	3.7	3.6	3.6
CC(1/2)		0.998	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.7	278	100 mM Sodium acetate, pH 4.7, 25% (w/v) PEG2000MME