1P4C

High Resolution Structure of Oxidized Active Mutant of (S)-Mandelate Dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Detector	CUSTOM-MADE
Wavelength(s)	0.97625
Spacegroup name	I 4
Unit cell lengths	99.400, 99.400, 87.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 1.350
R-factor	0.184
Rwork	0.184
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1huv
RMSD bond length	0.009
RMSD bond angle	1.540 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000 *	1.400
High resolution limit [Å]	1.350	1.350
Rmerge	0.067 *	0.282 *
Number of reflections	91731 *
Completeness [%]	99.8	99.1 *
Redundancy	5.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	Sukumar, N., (2001) Biochemistry, 40, 9870. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-15 (mg/ml)
2	1	drop	MES	0.2 (M)
3	1	drop	ammonium sulfate	0.75 (%)
4	1	drop	ethylene glycol	10 (%)
5	1	drop	FMN	0.020 (mM)
6	1	reservoir		4.0 (M)	1ml