2A85

Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 2-hydroxyoctanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	I 4
Unit cell lengths	98.800, 98.800, 87.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.500
Rwork	0.189
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p4c
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.118	0.770
Number of reflections	14637
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	0.2M MES, 0.75% ammonium sulfate, 10% ethylene glycol, 20uM FMN. Crystals grown in this condition were soaked in 8mM 2-hydroxyoctanoate for 16 hours., pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 291K