21IH

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97624
Spacegroup name	P 41 21 2
Unit cell lengths	92.888, 92.888, 170.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.190 - 1.870
R-factor	0.1941
Rwork	0.192
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.015
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	1.940
High resolution limit [Å]	1.870	4.030	1.870
Rmerge	0.055	0.040	0.688
Rmeas	0.060	0.044	0.741
Rpim	0.023	0.017	0.267
Total number of observations	404243
Number of reflections	61050	6340	6113
<I/σ(I)>	9.8
Completeness [%]	98.0	95.3	99.6
Redundancy	6.6	6.3	7.2
CC(1/2)	0.999	0.998	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	15% (w/v) PEG 4000, 0.1 M MgCl2, 0.1 M Tris-HCl, pH 8.5