9PU6

Crystal structure of thermostable variant of phosphite dehydrogenase from Pseudomonas stutzeri in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97946
Spacegroup name	P 64 2 2
Unit cell lengths	94.606, 94.606, 139.263
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.800 - 2.030
R-factor	0.17802
Rwork	0.176
R-free	0.21949
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.321
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.167	0.044	1.063
Rmeas	0.170	0.044	1.110
Rpim	0.029	0.008	0.281
Number of reflections	23957	1398	1034
<I/σ(I)>	5
Completeness [%]	98.2	99.9	86.5
Redundancy	29.9	33.5	10.1
CC(1/2)	0.998	1.000	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	Sodium Acetate, Tris HCl, PEG 4000, Glycerol