2A7P

Crystal Structure of the G81A mutant of the Active Chimera of (S)-Mandelate Dehydrogenase in complex with its substrate 3-indolelactate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 8-BM
Synchrotron site	APS
Beamline	8-BM
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	I 4
Unit cell lengths	99.400, 99.400, 87.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
Rwork	0.198
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p4c
RMSD bond angle	0.009
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	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.084	0.302
Number of reflections	20535
Redundancy	3.5

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 30mM 3-indolelactate for 2 hours., pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 291K
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 30mM 3-indolelactate for 2 hours., pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 291K