6ULY

Adenylation domain of a keto acid-selecting NRPS module bound to keto acyl adenylate space group P212121

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	2019-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 21 21 21
Unit cell lengths	99.906, 107.031, 168.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.980 - 2.300
R-factor	0.2286
Rwork	0.228
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.802
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]	67.010	2.350
High resolution limit [Å]	2.300	2.300
Rpim	0.039	0.362
Number of reflections	80301	4537
<I/σ(I)>	11.7	2.2
Completeness [%]	99.6
Redundancy	4.6
CC(1/2)	0.940	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	1.85 M ammonium sulfate, 22.5% v/v glycerol