8TH2

Structure of the isoflavene-forming dirigent protein PsPTS2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	98.138, 162.183, 232.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.400 - 2.600
R-factor	0.1991
Rwork	0.196
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.202
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.400	2.760
High resolution limit [Å]	2.600	2.600
Rmeas	0.222
Rpim	0.127	0.604
Number of reflections	39978	1964
<I/σ(I)>	7.9	1.9
Completeness [%]	94.7
Redundancy	5.4	5
CC(1/2)	0.991	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	1.0 M ammonium tartrate dibasic, 0.1 M sodium acetate trihydrate, pH 4.6