1M9H

Corynebacterium 2,5-DKGR A and Phe 22 replaced with Tyr (F22Y), Lys 232 replaced with Gly (K232G), Arg 238 replaced with His (R238H)and Ala 272 replaced with Gly (A272G)in presence of NADH cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	103
Detector technology	IMAGE PLATE
Collection date	2002-04-04
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	111.950, 55.240, 51.540
Unit cell angles	90.00, 111.66, 90.00

Refinement procedure

Resolution	27.000 * - 2.000
R-factor	0.214
Rwork	0.213
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1a80
RMSD bond length	0.008
RMSD bond angle	14.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	TNT
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000 *	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.114	0.276
Total number of observations	242073 *
Number of reflections	18364 *
<I/σ(I)>	16.6	4.2
Completeness [%]	92.9 *	83.3
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	lithium sulfate monohydrate, hepes-sodium, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	lithium sulfate monohydrate, hepes-sodium, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	lithium sulfate monohydrate, hepes-sodium, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	Tris-HCl	25 (mM)	pH7.5
3	1	reservoir	lithium sulfate	1.5 (M)
4	1	reservoir	sodium HEPES	0.1 (M)	pH7.5