9LYM

Functional characterization of type III polyketide synthases involved in tropane alkaloid biosynthesis in Brassicaceae

This is a non-PDB format compatible entry.

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	2023-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	81.200, 264.660, 73.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.280 - 2.150
R-factor	0.1755
Rwork	0.174
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.187
Data reduction software	XDS (BUILT=20230630)
Data scaling software	Aimless (0.7.6)
Phasing software	MOLREP (11.0/22.07.2010/)
Refinement software	REFMAC (5.8.0023)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.280	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.123	1.393
Rpim	0.051	0.570
Number of reflections	86731	8510
<I/σ(I)>	15	1.9
Completeness [%]	100.0	100
Redundancy	13.2
CC(1/2)	0.999	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2M Sodium chloride, 20% w/v PEG 3350