8JPT

Crystal Structure of the acyltransferase domain from the eighth module of the spinosad polyketide synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	196.345, 154.723, 65.209
Unit cell angles	90.00, 92.09, 90.00

Refinement procedure

Resolution	50.000 - 3.260
R-factor	0.20079
Rwork	0.198
R-free	0.25752
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.090
Data reduction software	HKL-2000 (v718)
Data scaling software	HKL-2000 (v718)
Phasing software	PHASER (2.7.0)
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.250	8.810	3.250
Rmerge	0.125	0.076	0.435
Rmeas	0.149	0.091	0.519
Rpim	0.080	0.049	0.279
Total number of observations	90970
Number of reflections	29154	1407	1470
<I/σ(I)>	4.8
Completeness [%]	96.4	90.3	97.7
Redundancy	3.1	3.1	3.1
CC(1/2)	0.947	0.962	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M citric acid pH 5.0, 0.8 M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 293K