6JKP

Crystal structure of sulfoacetaldehyde reductase from Bifidobacterium kashiwanohense in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	70.881, 112.317, 93.573
Unit cell angles	90.00, 107.53, 90.00

Refinement procedure

Resolution	43.194 - 3.008
R-factor	0.2043
Rwork	0.200
R-free	0.25730
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	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.193	0.086	0.800
Rmeas	0.230	0.106	1.002
Rpim	0.124	0.061	0.591
Number of reflections	27084	1393	1299
<I/σ(I)>	7.9
Completeness [%]	98.2	97.6	93.3
Redundancy	3.4	3	2.8
CC(1/2)		0.984	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289.15	0.2 M Ammonium acetate, 0.1 M BIS-TRIS pH 5.5, 25% W/V PEG 3350