4E5N

Thermostable phosphite dehydrogenase in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	90.710, 113.540, 130.190
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.212
Rwork	0.210
R-free	0.24698
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Thermostable phosphite dehydrogenase E175A variant
RMSD bond length	0.007
RMSD bond angle	1.159
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.054	0.436
Number of reflections	270433
<I/σ(I)>	19.2	3
Completeness [%]	95.0	74.1
Redundancy	6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285	25-30% PEG 3350, 100 mM KCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K