6U37

Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS194B

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	2016-10-27
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9795
Spacegroup name	P 31
Unit cell lengths	124.363, 124.363, 129.147
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.208
Rwork	0.207
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o66
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.063	0.594
Rmeas	0.088	0.834
Rpim	0.062	0.584
Number of reflections	97003	9642
<I/σ(I)>	9.6
Completeness [%]	92.2	91.4
Redundancy	1.9	1.8
CC(1/2)	0.987	0.465

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	283	10-20 mM sodium citrate, 100 mM HEPES, pH 7, 8-8.5 % PEG6000 and 100 mM potassium nitrate