1BS1

DETHIOBIOTIN SYNTHETASE COMPLEXED WITH DETHIOBIOTIN, ADP , INORGANIC PHOSPHATE AND MAGNESIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-03-01
Detector	MAR scanner 300 mm plate
Spacegroup name	C 1 2 1
Unit cell lengths	72.900, 48.200, 60.900
Unit cell angles	90.00, 107.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.172 *
Rwork	0.172
R-free	0.20600
Structure solution method	OTHER
RMSD bond length	0.008
RMSD bond angle	0.022
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.042 *	0.093 *
Total number of observations	58273 *
Number of reflections	17605
<I/σ(I)>	17.2	11
Completeness [%]	93.3	88.3
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5 *	20 *	pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	magnesium acetate	100 (mM)	can be replaced by MgCl2
2	1	reservoir	PEG8000	9-11 (%)
3	1	reservoir	cacodylate	100 (mM)
4	1	drop	protein	30 (mg/ml)