8DT7

X-ray structure of human acetylcholinesterase in complex with oxime MMB4 (hAChE-MMB4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-13
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97
Spacegroup name	P 31
Unit cell lengths	124.652, 124.652, 130.085
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.932 - 2.207
R-factor	0.1926
Rwork	0.192
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u34
RMSD bond length	0.002
RMSD bond angle	0.564
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.062	0.742
Number of reflections	111206	11119
<I/σ(I)>	19.2	2.4
Completeness [%]	97.9	97.6
Redundancy	2.6	2.6
CC(1/2)	0.985	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	100 mM HEPES, pH 7.5, 100 mM KNO3 and 9 % PEG3350