1A82

DETHIOBIOTIN SYNTHETASE FROM ESCHERICHIA COLI, COMPLEX WITH SUBSTRATES ATP AND DIAMINOPELARGONIC ACID

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-02
Detector	MARRESEARCH
Spacegroup name	C 1 2 1
Unit cell lengths	72.900, 47.900, 60.900
Unit cell angles	90.00, 106.50, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.19
Rwork	0.190
R-free	0.24600
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1dah WITH NON-PROTEIN ATOMS EXCLUDED
RMSD bond length	0.010
RMSD bond angle	24.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.030 *	0.116 *
Total number of observations	47020 *
Number of reflections	18671
<I/σ(I)>	25.6	7
Completeness [%]	98.7	93.5
Redundancy	2.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5		drop contained 0.003ml of protein solution mixed with 0.074ml of well solution. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	sodium cacodylate	100 (mM)
3	1	reservoir		100 (mM)
4	1	reservoir	PEG8000	9-12 (%)