8CUG

Synthetic epi-Novo29 (2R,3S), synchrotron structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	143
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	12.105, 31.898, 37.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.190 - 1.131
R-factor	0.1318
Rwork	0.130
R-free	0.14450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cuf
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]	24.190	1.172
High resolution limit [Å]	1.131	1.131
Rmerge	0.073	0.320
Number of reflections	9930	398
<I/σ(I)>	22.28
Completeness [%]	96.4
Redundancy	10.5
CC(1/2)	0.998	0.938

Crystallization Conditions

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