8K56

Crystal structure of arylamine N-acyltransferase from Streptomyces aureus complexed with acyl-SNAC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	72.456, 89.294, 127.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.810 - 2.420
R-factor	0.1837
Rwork	0.182
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.974
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]	62.960	2.550
High resolution limit [Å]	2.420	2.420
Rmerge	0.197	1.317
Rmeas	0.210	1.408
Rpim	0.071	0.491
Total number of observations	268446	37315
Number of reflections	32220	4637
<I/σ(I)>	10.5	2.3
Completeness [%]	100.0
Redundancy	8.3	8
CC(1/2)	0.996	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES sodium pH 7.5, 1.5 M Lithium sulfate monohydrate