9PR0

Thermostable variant of phosphite dehydrogenase from Pseudomonas stutzeri

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 EIGER X 16M
Wavelength(s)	0.97936
Spacegroup name	P 64 2 2
Unit cell lengths	98.588, 98.588, 135.935
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.380 - 2.310
R-factor	0.21375
Rwork	0.211
R-free	0.26627
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.123
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]	85.380	50.000	2.350
High resolution limit [Å]	2.310	6.270	2.310
Rmerge	0.441	0.104	1.171
Rmeas	0.448	0.105	1.210
Rpim	0.075	0.018	0.280
Number of reflections	17721	1028	853
<I/σ(I)>	2.5
Completeness [%]	99.9	99.9	98.4
Redundancy	33	33.2	14.2
CC(1/2)	0.999	0.999	0.497

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Sodium Chloride,MES, PEG-4000