5X20

The ternary structure of D-mandelate dehydrogenase with NADH and anilino(oxo)acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	96.300, 111.950, 108.940
Unit cell angles	90.00, 96.65, 90.00

Refinement procedure

Resolution	29.820 - 2.400
R-factor	0.18588
Rwork	0.184
R-free	0.21831
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wfi
RMSD bond length	0.015
RMSD bond angle	1.759
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.980	2.530
High resolution limit [Å]	2.400	2.400
Number of reflections	89403	12887
<I/σ(I)>	8.7	2.5
Completeness [%]	99.6	98.7
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	278	0.1 M cacodylate-Na (pH 5.0), 0.17 M ammonium sulfate, 22.5% PEG 8000