9L2C

Crystal structure of AnAChE N267D mutant in complex with acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97907
Spacegroup name	P 32 2 1
Unit cell lengths	78.628, 78.628, 91.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.090 - 1.790
R-factor	0.1467
Rwork	0.145
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.352
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.090	1.820
High resolution limit [Å]	1.790	1.790
Rmerge	0.175	0.689
Number of reflections	31522	1795
<I/σ(I)>	12.8	4.4
Completeness [%]	100.0	99.2
Redundancy	19.4	18.4
CC(1/2)	0.995	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	288	2.0 M Ammonium sulfate, 0.1 M Tris(hydroxymethyl)aminomethane-HCl, pH 8.5