4BC1

Structure of mouse acetylcholinesterase inhibited by CBDP (30-min soak): cresyl-saligenin-phosphoserine adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-15
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	135.540, 173.250, 224.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.285 - 2.950
R-factor	0.1879
Rwork	0.186
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4a16
RMSD bond length	0.009
RMSD bond angle	1.368
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.300	3.000
High resolution limit [Å]	2.950	2.950
Rmerge	0.080	0.530
Number of reflections	111473
<I/σ(I)>	17	3.1
Completeness [%]	99.7	99.4
Redundancy	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.4		0.1 M TRIS HCL BUFFER PH 7.4, 1.6 M AMMONIUM SULFATE