8R20

X-ray crystallographic structure of KstA15, polyketide biosynthesis enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	110
Detector technology	PIXEL
Collection date	2018-11-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87313
Spacegroup name	P 21 21 21
Unit cell lengths	48.975, 52.751, 108.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.610 - 2.100
R-factor	0.18707
Rwork	0.185
R-free	0.23091
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.516
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.610	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.097	0.804
Rpim	0.063	0.532
Number of reflections	17018	1365
<I/σ(I)>	11.4	2
Completeness [%]	100.0	100
Redundancy	6.1	5.9
CC(1/2)	0.998	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.75	293	0.1 M Bis-TRIS-Propane pH 7.75, 2.2 M ammonium-sulfate