1HW6

CRYSTAL STRUCTURE OF APO-2,5-DIKETO-D-GLUCONATE REDUCTASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2000-01-01
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	53.030, 53.940, 89.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.000 - 1.900
R-factor	0.2 *
R-free	0.26800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a80
RMSD bond length	0.007
RMSD bond angle	1.330
Data reduction software	DENZO
Phasing software	MRCHK
Refinement software	TNT (5E)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.052	0.343
Total number of observations	126729 *
Number of reflections	19905 *
<I/σ(I)>	15.6	3.2
Completeness [%]	94.5	82.8
Redundancy	6.4	2.24

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	30% PEG 4000, 0.2M MgCl2, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13 (mg/ml)
2	1	drop	Tris-HCl	25 (mM)
3	1	reservoir	PEG4000	30 (%(w/v))
4	1	reservoir		0.2 (M)
5	1	reservoir	Tris	0.1 (M)