4OMG

Crystal structure of the bacterial diterpene cyclase COTB2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	59.060, 100.650, 108.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.833 - 1.640
R-factor	0.1747
Rwork	0.173
R-free	0.19950
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.424
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.640
Number of reflections	79406
<I/σ(I)>	17.5
Completeness [%]	98.8
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	291	20% (v/v)PEG8000, 100 mM 3-(cyclohexylamino)-1-propanesulfonic acid (CAPS), pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K