7FFI

Diarylpentanoid-producing polyketide synthase (F340W mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	147.245, 65.137, 108.628
Unit cell angles	90.00, 128.23, 90.00

Refinement procedure

Resolution	42.660 - 2.400
R-factor	0.209
Rwork	0.206
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ffa
RMSD bond length	0.003
RMSD bond angle	0.538
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.660	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.085	0.494
Number of reflections	31732	3324
<I/σ(I)>	8.2	2.2
Completeness [%]	99.7	100
Redundancy	3.6	4
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Tris-HCl, pH 8.5, 24% PEG 8000, 0.24M KF, 4% butanediol