8V1X

Crystal structure of polyketide synthase (PKS) thioreductase domain from Streptomyces coelicolor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	49.635, 103.546, 148.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.760 - 1.840
R-factor	0.1804
Rwork	0.179
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.070
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.760	1.880
High resolution limit [Å]	1.840	1.840
Rmerge	0.095
Number of reflections	67220	4891
<I/σ(I)>	12.5
Completeness [%]	100.0
Redundancy	6.6
CC(1/2)	0.999	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.4 M Sodium Chloride 0.1 M BIS-Tris pH 6.5 30 % PEG 3,350