8X9C

Class I terpene synthase: eudesmanediol synthase (apo-PeTS3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	56.650, 118.960, 65.600
Unit cell angles	90.00, 111.53, 90.00

Refinement procedure

Resolution	33.250 - 1.680
R-factor	0.1921
Rwork	0.191
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.904
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.020	1.720
High resolution limit [Å]	1.680	1.680
Rmerge	0.045
Number of reflections	91596	6795
<I/σ(I)>	18.3
Completeness [%]	99.8	99.8
Redundancy	6.5	5.6
CC(1/2)	0.999	0.731

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% v/v ethylene glycol, 10% w/v PEG8000, 0.2% w/v cytidine, 0.2% w/v inosine, 0.2% w/v ribavirin, 0.2% w/v thymidine, 0.2% w/v uridine, 0.1 M imidazole-MES monohydrate Buffer pH 6.5