7W5L

The crystal structure of the oxidized form of Gluconobacter oxydans WSH-004 SNDH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 62 2 2
Unit cell lengths	181.018, 181.018, 77.593
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.070 - 2.500
R-factor	0.1957
Rwork	0.194
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u4j
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.107	0.034	1.215
Rmeas	0.109	0.034	1.232
Rpim	0.017	0.006	0.198
Total number of observations	993880
Number of reflections	26284	2841	2564
<I/σ(I)>	6
Completeness [%]	100.0	99.7	100
Redundancy	37.8	35	37.6
CC(1/2)		1.000	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290.15	0.1 M BIS-TRIS pH 5.5, 2.0 M Ammonium sulfate