6G4O

Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.12
Spacegroup name	P 21 21 21
Unit cell lengths	91.543, 106.351, 150.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.981 - 2.780
R-factor	0.191
Rwork	0.187
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.009
RMSD bond angle	1.087
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.981	2.879
High resolution limit [Å]	2.780	2.780
Number of reflections	37192	3646
<I/σ(I)>	9.2
Completeness [%]	98.7	98.48
Redundancy	4.6
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	150mM MES 36% PEG 200