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Aquifex aeolicus KDO8P synthase H185G mutant in complex with PEP, A5P and Cadmium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-01-23
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	84.471, 84.471, 160.481
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.000 * - 1.800
Rwork	0.207
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	22.700 *
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.121 *
Total number of observations	343217 *
Number of reflections	59056
<I/σ(I)>	8.6
Completeness [%]	95.0	87.9
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	4. *	Duewel, H.S., (2001) J.Biol.Chem., 276, 8393. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	30 (mg/ml)
2	1	reservoir	sodium acetate	100 (mM)
3	1	reservoir	PEG4000	5-6 (%)