8AVZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91188
Spacegroup name	C 1 2 1
Unit cell lengths	207.708, 83.564, 145.742
Unit cell angles	90.00, 119.71, 90.00

Refinement procedure

Resolution	59.790 - 1.960
R-factor	0.1798
Rwork	0.179
R-free	0.20280
Structure solution method	SAD
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (1.12.2)
Phasing software	PHENIX (1.14)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.200	90.200	1.990
High resolution limit [Å]	1.960	10.740	1.960
Rmerge	0.120	0.057	2.386
Rmeas	0.125	0.060	2.485
Rpim	0.034	0.016	0.688
Total number of observations	2104939	13339	98375
Number of reflections	155431	1023	7639
<I/σ(I)>	13.6	40.6	1.2
Completeness [%]	100.0	99.7	100
Redundancy	13.5	13	12.9
CC(1/2)	0.999	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	0.1 M Tris pH 8.5, 7% (w/v) PEG 8000; streak-seeded with native crystals