7Y9P

Xylitol dehydrogenase S96C/S99C/Y102C mutant(thermostabilized form) from Pichia stipitis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.280000
Spacegroup name	P 6 2 2
Unit cell lengths	158.272, 158.272, 65.497
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.350 - 2.800
R-factor	0.2253
Rwork	0.223
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qe3
RMSD bond length	0.004
RMSD bond angle	0.688
Data scaling software	XDS (0.7.4)
Phasing software	BALBES
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.350	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.457	4.190
Rmeas	0.461	4.226
Rpim	0.061	0.544
Total number of observations		106523
Number of reflections	22638	1762
<I/σ(I)>	16.6	2.8
Completeness [%]	100.0
Redundancy	57.2	60.5
CC(1/2)	0.997	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH 7.0, 2.5%(w/v) PEG400, 2.0 M ammonium sulfate.