21II

Crystal structure of terpeniod cyclase SpSODS in complex with GPP and Mg2+

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	2025-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 41 21 2
Unit cell lengths	92.968, 92.968, 170.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 1.740
R-factor	0.1968
Rwork	0.195
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.988
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.740	3.750	1.740
Rmerge	0.129	0.078	1.309
Rmeas	0.133	0.079	1.344
Rpim	0.028	0.017	0.300
Total number of observations	1565816
Number of reflections	77452	8234	7622
<I/σ(I)>	6
Completeness [%]	100.0	99.9	99.9
Redundancy	20.2	22.9	18.8
CC(1/2)	0.998	0.998	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	18% (w/v) PEG 3350, 0.01 M MgCl2, 0.1 M Tris-HCl, pH 8.5