1MX9

Crystal Structure of Human Liver Carboxylesterase in complexed with naloxone methiodide, a heroin analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	200
Detector technology	CCD
Collection date	2002-07-15
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	91.174, 120.711, 177.017
Unit cell angles	90.28, 89.32, 99.22

Refinement procedure

Resolution	30.000 * - 2.900
R-factor	0.214
Rwork	0.214
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	23.000 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.092 *	0.246 *
Total number of observations	285255 *
Number of reflections	157959
Completeness [%]	96.3	95.7
Redundancy	1.8 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4 *	22 *	PEG3350, Glycerol, lithium sulfate, lithium chloride, sodium chloride, sodium citrate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3 (mg/ml)
2	1	drop	HEPES	50 (mM)	pH7.4
3	1	drop	naloxone methiodide	10 (mM)	or 100mM homatropine
4	1	reservoir	PEG3350	10 (%(w/v))
5	1	reservoir		0.4 (M)
6	1	reservoir		0.1 (M)
7	1	reservoir		0.1 (M)
8	1	reservoir	citrate	0.1 (M)	pH5.5
9	1	reservoir	glycerol	5 (%)