6FLD

Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.8726
Spacegroup name	P 31 2 1
Unit cell lengths	114.010, 114.010, 136.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.320 - 2.400
R-factor	0.18
Rwork	0.180
R-free	0.21000
RMSD bond length	0.012
RMSD bond angle	1.049
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.320	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.097	0.780
Number of reflections	40520
<I/σ(I)>	14.2	2.2
Completeness [%]	99.7	97.8
Redundancy	6.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	293	PEG 200 30 %, MES 100 mM pH 5.4.