8AW0

Crystal structure of PksD, the trans-acting acyl hydrolase domain from the bacillaene trans-AT PKS (native)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976280
Spacegroup name	C 1 2 1
Unit cell lengths	151.202, 163.330, 186.871
Unit cell angles	90.00, 104.50, 90.00

Refinement procedure

Resolution	51.080 - 2.200
R-factor	0.1993
Rwork	0.198
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet-derived PksD
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.460	90.460	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.064	0.019	2.815
Rmeas	0.069	0.021	3.166
Rpim	0.026	0.008	1.411
Total number of observations	1524232	9822	47635
Number of reflections	220807	1410	10069
<I/σ(I)>	15.2	72.2	0.5
Completeness [%]	99.5	99.6	91.6
Redundancy	6.9	7	4.7
CC(1/2)	0.999	0.999	0.223

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	0.1 M Tris pH 8.5, 10% (w/v) PEG 8000