1P0Q

Crystal structure of soman-aged human butyryl cholinesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	I 4 2 2
Unit cell lengths	154.616, 154.616, 127.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.600 * - 2.430
R-factor	0.199
Rwork	0.199
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p0i
RMSD bond length	0.006
RMSD bond angle	23.400 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.600 *	2.560
High resolution limit [Å]	2.430	2.430
Rmerge	0.071 *	0.217 *
Number of reflections	25868
<I/σ(I)>	7.6	3.3
Completeness [%]	90.8	88.6
Redundancy	10.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	20 *	Nachon, F., (2002) Eur.J.Biochem., 269, 630. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6.6 (mg/ml)
2	1	drop	MES	0.1 (M)	pH6.5
3	1	reservoir	ammonium sulfate	2.05-2.15 (M)