8K51

Crystal structure of arylamine N-acyltransferase from Streptomyces aureus

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)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	72.410, 88.850, 127.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.750 - 2.150
R-factor	0.1945
Rwork	0.193
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.873
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]	56.130	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.246	1.563
Rmeas	0.256	1.624
Rpim	0.070	0.437
Total number of observations	607655	45551
Number of reflections	45471	3317
<I/σ(I)>	13.3	2.2
Completeness [%]	100.0
Redundancy	13.4	13.7
CC(1/2)	0.998	0.762

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