6CQX

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX(+)

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	2016-07-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 31 2 1
Unit cell lengths	104.934, 104.934, 323.903
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.234 - 2.400
R-factor	0.1567
Rwork	0.155
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ey4
RMSD bond length	0.006
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.070	0.362
Rpim	0.044	0.241
Number of reflections	81653	7941
<I/σ(I)>	13.6	3.2
Completeness [%]	99.6	95.3
Redundancy	3.4	3.4

Crystallization Conditions

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