5FPP

Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	78.825, 111.552, 227.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.950 - 2.400
R-factor	0.1763
Rwork	0.176
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j06
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000
High resolution limit [Å]	2.400	2.400
Rmerge	0.080	0.680
Number of reflections	77695
<I/σ(I)>	11.1	2.7
Completeness [%]	98.1	97.2
Redundancy	3.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH 7