6IXJ

The crystal structure of sulfoacetaldehyde reductase from Klebsiella oxytoca

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 32
Unit cell lengths	125.856, 125.856, 173.919
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.230 - 2.800
R-factor	0.1949
Rwork	0.194
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nwq
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3247)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.150	0.075	0.708
Rmeas	0.167	0.085	0.787
Rpim	0.073	0.038	0.341
Number of reflections	75984	3808	3785
<I/σ(I)>	3.6
Completeness [%]	100.0	99.5	100
Redundancy	5.2	5	5.3
CC(1/2)		0.988	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298.15	0.2M Ammonium acetate, 0.1M Sodium citrate pH 5.5, 30%(W/V) PEG 4000, 5mM NADPH, 0.4M Isethionate