6G4P

Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 2

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)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	91.510, 106.560, 150.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.920 - 2.830
R-factor	0.2049
Rwork	0.201
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ea5
RMSD bond length	0.011
RMSD bond angle	1.201
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]	45.920	2.820
High resolution limit [Å]	2.830	2.720
Number of reflections	40548	3947
<I/σ(I)>	3.8
Completeness [%]	99.2
Redundancy	4.3
CC(1/2)	0.948	0.382

Crystallization Conditions

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