1N24

(+)-Bornyl diphosphate synthase: Complex with Mg and product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-04-11
Detector	ADSC QUANTUM 4
Wavelength(s)	1.2822
Spacegroup name	P 21 21 21
Unit cell lengths	101.200, 117.530, 120.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.21
Rwork	0.210
R-free	0.23800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1n1b
RMSD bond length	0.007
RMSD bond angle	18.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	63931
<I/σ(I)>	16.6	4.5
Completeness [%]	99.4	98.4
Redundancy	8.4	3.7

Crystallization Conditions

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

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 800
2	1	1	glycerol
3	1	1	bis-tris
4	1	1	magnesium chloride
5	1	1	dithiothreitol
6	1	2	PEG 8000

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