7XDU

TtherAmDH-NAD+

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	2021-07-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	203.061, 54.845, 114.188
Unit cell angles	90.00, 115.56, 90.00

Refinement procedure

Resolution	45.800 - 2.600
R-factor	0.182
Rwork	0.180
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g1m
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.137	0.139	0.353
Rmeas	0.149	0.151	0.381
Rpim	0.057	0.058	0.142
Total number of observations	241862
Number of reflections	35169	1862	1709
<I/σ(I)>	6.8
Completeness [%]	100.0	100	100
Redundancy	6.9	6.5	7.1
CC(1/2)		0.949	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	sodium malonate dibasic onohydrate, Bis-Tris propane, PEG 3350 MME