6J1N

Anisodus acutangulus type III polyketide sythase AaPKS2 in complex with 4-carboxy-3-oxobutanoyl-CoA

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	2018-10-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 32 2 1
Unit cell lengths	108.347, 108.347, 191.485
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.149 - 2.532
R-factor	0.1666
Rwork	0.166
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cml
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.570
High resolution limit [Å]	2.530	2.530
Rmerge	0.092	0.472
Rmeas	0.095	0.488
Rpim	0.024	0.122
Number of reflections	44048	2176
<I/σ(I)>	34.1
Completeness [%]	100.0	100
Redundancy	16.4	16.4
CC(1/2)	0.998	0.974

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