6FQN

Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2

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	2015-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.873
Spacegroup name	P 31 2 1
Unit cell lengths	113.430, 113.430, 137.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.972 - 2.300
R-factor	0.206455335956
Rwork	0.205
R-free	0.23408
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.032
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]	39.980	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.106	0.691
Rmeas	0.115	0.749
Rpim	0.042	0.285
Number of reflections	45946	4513
<I/σ(I)>	11.3	2.33
Completeness [%]	99.7	99.73
Redundancy	6.9	6.7
CC(1/2)	0.998	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	MES 100 mM pH 5.4 PEG 200 28%