6CQU

Crystal Structure of Recombinant Human Acetylcholinesterase with Reactivator HI-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	105.141, 105.141, 324.132
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.748 - 2.308
Rwork	0.170
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.003
RMSD bond angle	0.656
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.350
High resolution limit [Å]	2.308	2.308
Rmerge	0.082	0.605
Rpim	0.061	0.467
Number of reflections	90125
<I/σ(I)>	12.4	2.1
Completeness [%]	97.5	97.2
Redundancy	2.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	15-21% PEG 3350, 0.17-0.21M potassium nitrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K