9PR2

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	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97936
Spacegroup name	P 64 2 2
Unit cell lengths	95.074, 95.074, 139.094
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	82.340 - 2.080
R-factor	0.16984
Rwork	0.167
R-free	0.22436
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.314
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]	82.340	50.000	2.350
High resolution limit [Å]	2.070	6.270	2.310
Rmerge	0.286	0.104	1.171
Rmeas	0.290	0.105	1.210
Rpim	0.048	0.018	0.280
Number of reflections	23166	1028	853
<I/σ(I)>	19.2
Completeness [%]	100.0	99.9	98.4
Redundancy	36	33.2	14.2
CC(1/2)	0.997	0.999	0.497

Crystallization Conditions

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