6JKO

Crystal structure of sulfoacetaldehyde reductase from Bifidobacterium kashiwanohense

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 1 21 1
Unit cell lengths	70.468, 112.502, 93.406
Unit cell angles	90.00, 107.33, 90.00

Refinement procedure

Resolution	32.300 - 1.900
R-factor	0.1573
Rwork	0.157
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vhd
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.082	0.035	0.604
Rmeas	0.097	0.042	0.715
Rpim	0.052	0.022	0.378
Number of reflections	108665	5533	5387
<I/σ(I)>	4.3
Completeness [%]	99.9	99.6	100
Redundancy	3.4	3.3	3.5
CC(1/2)		0.998	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298.15	0.2 M Ammonium acetate, 0.1 M BIS-TRIS, pH 5.5 25% W/V PEG 3350.