1N21

(+)-Bornyl Diphosphate Synthase: Cocrystal with Mg and 3-aza-2,3-dihydrogeranyl diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-21
Detector	ADSC QUANTUM 4
Wavelength(s)	0.900
Spacegroup name	P 63 2 2
Unit cell lengths	198.380, 198.380, 122.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.930 - 3.100
R-factor	0.207
Rwork	0.207
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n1b
RMSD bond length	0.006
RMSD bond angle	19.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.210
High resolution limit [Å]	3.100	3.100
Number of reflections	26476
<I/σ(I)>	33	13.6
Completeness [%]	100.0	99.8
Redundancy	33	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	21 *	PEG 8000, glycerol, bis-tris, magnesium chloride, dithiothreitol, 2-aza-2,3-dihydrogeranyl diphosphate , pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	8 (mg/ml)
2	1	drop	dithiothreitol	1 (mM)
3	1	drop	Bis-Tris	20 (mM)	pH6.8
4	1	reservoir	PEG8000	10 (%(w/v))
5	1	reservoir	glycerol	15 (%(v/v))
6	1	reservoir	dithiothreitol	2 (mM)	or 1mM potassium mercury thiocyanate
7	1	reservoir		220 (mM)
8	1	reservoir	Bis-Tris	0.1 (M)	pH6.6