9SCM

Crystal structure of Tc AChE with reactivator JDS364 Orthorhombic

This is a non-PDB format compatible entry.

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	2016-07-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.87
Spacegroup name	P 21 21 21
Unit cell lengths	92.060, 107.010, 151.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.480 - 2.400
R-factor	0.1923
Rwork	0.191
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.129
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.250	2.250
Rmerge	0.144	0.640
Rmeas	0.163	72.100
Number of reflections	71050	5188
<I/σ(I)>	8.26	2.39
Completeness [%]	99.2	99.2
Redundancy	4.5	4.7
CC(1/2)	0.994	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	277	36 % PEG 200 100 mM MES pH 5.4