8F9X

Cyclase-Phosphotriesterase from Ruegeria pomeroyi DSS-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 32
Unit cell lengths	68.080, 68.080, 446.501
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.040 - 2.320
R-factor	0.2351
Rwork	0.219
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Alphafold2
RMSD bond length	0.003
RMSD bond angle	0.615
Data reduction software	XDS
Data scaling software	SCALA (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.350	34.350	2.360
High resolution limit [Å]	2.320	12.710	2.320
Rmerge	0.172	0.053	1.984
Total number of observations	815856	4578	35487
Number of reflections	100307	608	5065
<I/σ(I)>	8.4	26.2	1.1
Completeness [%]	100.0	96.3	99.9
Redundancy	8.1	7.5	7
CC(1/2)	0.997	0.998	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	26% PEG MME 550, 0.05 M CaCl2, 0.1M Bis-Tris 6.8