8CUF

Synthetic epi-Novo29 (2R,3S), X-ray diffractometer structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	123.15
Detector technology	PIXEL
Collection date	2022-03-07
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	12.103, 31.555, 36.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.000 - 1.680
R-factor	0.1532
Rwork	0.152
R-free	0.16750
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000	1.740
High resolution limit [Å]	1.680	1.680
Number of reflections	2869	111
<I/σ(I)>	36.1
Completeness [%]	95.6
Redundancy	13.1
CC(1/2)	0.869	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	2.8 M sodium acetate trihydrate, pH 6.6