8QK4

Dehydratase domain (PksJ DH1) from the bacillaene trans-AT PKS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	52.905, 84.790, 131.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.104 - 1.900
Rwork	0.176
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.361
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.104	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	47606	4715
<I/σ(I)>	10.09
Completeness [%]	100.0
Redundancy	13.3
CC(1/2)	0.998	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG 3350 and 0.3 M sodium formate