9V6V

The complex structure of HnH6H and 6-hydroxyhyoscyamine

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	2021-06-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	43.369, 80.045, 48.231
Unit cell angles	90.00, 97.45, 90.00

Refinement procedure

Resolution	19.380 - 1.700
R-factor	0.164896370691
Rwork	0.164
R-free	0.19049
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.380	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.048	0.211
Rpim	0.020	0.126
Number of reflections	35949	1957
<I/σ(I)>	22.7
Completeness [%]	99.9
Redundancy	6.4
CC(1/2)	0.999	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MES pH6.5, 0.2 M Magnesium chloride, 25%pEG4000