3M3D

Crystal structure of Acetylcholinesterase in complex with Xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-10-20
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54178
Spacegroup name	P 31 2 1
Unit cell lengths	111.769, 111.769, 137.232
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.340
Rwork	0.190
R-free	0.20000
Structure solution method	AB INITIO
Starting model (for MR)	NONE
RMSD bond length	0.005
RMSD bond angle	0.020
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.380
High resolution limit [Å]	2.340	2.340
Number of reflections	32637
<I/σ(I)>	15.2	3.5
Completeness [%]	99.2	97.1
Redundancy	10.5	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	42% PEG 200, 150mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K