7R3C

VX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	79.154, 112.094, 226.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.028 - 2.400
R-factor	0.169471079
Rwork	0.169
R-free	0.19677
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1j06
RMSD bond length	0.007
RMSD bond angle	0.917
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.065	0.425
Number of reflections	78034	11420
<I/σ(I)>	17.1	4.3
Completeness [%]	98.1	99.4
Redundancy	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	27-30 % (w/v) PEG750MME 0.1 M HEPES pH 7.0-7.1