9KQW

eudesmanediol synthase complexed with Mg2+,PPi and BTAC(PeTS3 complex)

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	2023-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	P 21 21 21
Unit cell lengths	58.370, 119.460, 123.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.760 - 1.990
R-factor	0.1917
Rwork	0.191
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.919
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.760	2.040
High resolution limit [Å]	1.990	1.990
Number of reflections	60003	4371
<I/σ(I)>	16.4
Completeness [%]	100.0
Redundancy	12.8
CC(1/2)	0.999	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	12.5%(w/V) PEG 4K, 20%(v/v) 1,2,6-hexanetriol, 0.1 M MOPSO/bis-tris pH 6.5; 1 mM rubidium chloride, 1 mM strontium acetate, 1 mM cesium acetate, 1 mM barium acetate