7FFA

Diarylpentanoid-producing polyketide synthase from Aquilaria sinensis

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	2018-06-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	146.996, 65.279, 107.906
Unit cell angles	90.00, 127.77, 90.00

Refinement procedure

Resolution	42.650 - 1.980
R-factor	0.1931
Rwork	0.192
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yjy
RMSD bond length	0.007
RMSD bond angle	0.855
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]	42.650	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.048	0.612
Number of reflections	56395	3896
<I/σ(I)>	21.9	2.8
Completeness [%]	99.9	98.7
Redundancy	6.9	5.8
CC(1/2)	0.999	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Tris, pH8.5, 0.12M KF, 4% butanediol, 24% PEG 8000