4B0O

Crystal structure of soman-aged human butyrylcholinesterase in complex with benzyl pyridinium-4-methyltrichloroacetimidate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	77
Detector technology	CCD
Collection date	2011-09-26
Detector	ADSC QUANTUM 315r
Spacegroup name	I 4 2 2
Unit cell lengths	155.510, 155.510, 128.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.827 - 2.350
R-factor	0.1698
Rwork	0.169
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.007
RMSD bond angle	1.079
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	2.450
High resolution limit [Å]	2.350	2.350
Rmerge	0.090	0.380
Number of reflections	32534
<I/σ(I)>	21.7	5.1
Completeness [%]	98.6	99.8
Redundancy	5.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		2.1 M AMMONIUM SULFATE, 0.1 M MES BUFFER PH 6.5