7RC4

Aeronamide N-methyltransferase, AerE (D141A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-06
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 32 2 1
Unit cell lengths	77.595, 77.595, 151.734
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.410 - 1.660
R-factor	0.1713
Rwork	0.170
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rc2
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.199	1.688
High resolution limit [Å]	1.659	1.659
Rmerge	0.104	1.186
Rpim	0.025	0.331
Number of reflections	61591	3133
<I/σ(I)>	15.5	2.2
Completeness [%]	97.2	100
Redundancy	17.5	13.6
CC(1/2)	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	282	37.5% PEG 300, 0.1 M sodium cacodylate pH 6.5, 0.2 M calcium acetate