3GIY

Crystal Structures of the G81A Mutant of the Active Chimera of (S)-Mandelate Dehydrogenase and its Complex with Two of its Substrates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9
Spacegroup name	I 4
Unit cell lengths	99.360, 99.360, 87.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.400 - 1.600
Rwork	0.134
R-free	0.17100
Structure solution method	refined directly
Starting model (for MR)	2a7n
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.043	0.241
Number of reflections	53598
<I/σ(I)>	28.1	2.8
Completeness [%]	95.5	66.3
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	200mM MES,0.75% ammonium sulfate, 10% ethylene glycol, 20 uM FMN and 4M NaCl, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K