6J1M

Anisodus acutangulus type III polyketide sythase AaPKS2 in complex with 4-carboxy-3-oxobutanoyl covalent to C166

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	108.144, 108.144, 191.075
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.058 - 2.001
R-factor	0.1808
Rwork	0.180
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cml
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MoRDa
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.104
Rmeas	0.107	0.972
Rpim	0.032	0.293
Number of reflections	87808	4331
<I/σ(I)>	24.892
Completeness [%]	100.0	100
Redundancy	11	10.1
CC(1/2)	0.995	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1% tryptone, 0.05M HEPES 7.0, 20% PEG3350, 0.001M sodium azide