6ULX

Adenylation domain of a keto acid-selecting NRPS module bound to keto acyl adenylate space group P43212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 43 21 2
Unit cell lengths	103.274, 103.274, 172.747
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.030 - 2.310
R-factor	0.2228
Rwork	0.222
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.570
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.420	2.380
High resolution limit [Å]	2.300	2.300
Rpim	0.045	0.593
Number of reflections	41902	4027
<I/σ(I)>	11	1.9
Completeness [%]	99.8
Redundancy	13.2	13.8
CC(1/2)	0.997	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	1.75 M ammonium sulfate, 22.5% v/v glycerol, 3% w/v trimethylamine N-oxide