9MC1

Trans-acting enoylreductase PhiaB involved in the phialotideA biosynthesis pathway

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	185.970, 185.970, 58.877
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.530 - 2.900
R-factor	0.2284
Rwork	0.226
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.003
RMSD bond angle	0.542
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1-4487-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	3.080
High resolution limit [Å]	2.900	2.900
Rmeas	0.493	2.667
Number of reflections	8689	1359
<I/σ(I)>	9.13	1.81
Completeness [%]	99.8	98.9
Redundancy	17.8	17.1
CC(1/2)	0.990	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	100 mM Tris-HCl pH 7.8, PEG3350 16%(w/v), 0.20 M KSCN