6NEA

Human Acetylcholinesterase in complex with reactivator, HLo7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	104.730, 104.730, 324.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.252 - 2.419
R-factor	0.1772
Rwork	0.176
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.003
RMSD bond angle	0.689
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_3311: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.419	2.419
Rmerge	0.111	0.629
Rpim	0.052	0.335
Number of reflections	79654
<I/σ(I)>	12.89	2.55
Completeness [%]	99.5	93.3
Redundancy	5.6	4.4
CC(1/2)		0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	15 to 21% PEG 3350, 0.17 - 0.2M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K