7RB7

Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	293
Detector technology	PIXEL
Collection date	2018-03-03
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.997
Spacegroup name	P 31
Unit cell lengths	125.462, 125.462, 130.948
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.185 - 2.600
R-factor	0.1914
Rwork	0.190
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o5r
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11_2567: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.050	0.673
Number of reflections	69461	7031
<I/σ(I)>	10.7	1.4
Completeness [%]	97.8	98.4
Redundancy	2.7	2.7
CC(1/2)	0.950	0.404

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	100 mM HEPES, pH 7.5, 10 mM sodium citrate, 6-8% PEG6000