7W5K

The C296A mutant of L-sorbosone dehydrogenase (SNDH) from Gluconobacter Oxydans WSH-004

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL17B
Synchrotron site	NFPSS
Beamline	BL17B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-03
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	80.305, 117.928, 108.179
Unit cell angles	90.00, 95.14, 90.00

Refinement procedure

Resolution	33.580 - 2.220
R-factor	0.1668
Rwork	0.165
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.210	6.000	2.210
Rmerge	0.132	0.052	0.514
Rmeas	0.143	0.056	0.562
Rpim	0.055	0.021	0.225
Total number of observations	634227
Number of reflections	96495	5038	4258
<I/σ(I)>	4.6
Completeness [%]	97.7	99.4	85.9
Redundancy	6.6	6.6	5.4
CC(1/2)		0.998	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290.15	cholride hexahydrate, Tris, Polyvinyplyrrolidone