1MX1

Crystal Structure of Human Liver Carboxylesterase in complex with tacrine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	200
Detector technology	CCD
Collection date	2002-02-16
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	90.021, 117.030, 176.010
Unit cell angles	90.00, 95.69, 90.00

Refinement procedure

Resolution	25.000 * - 2.400
R-factor	0.162
Rwork	0.162
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	22.400 *
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000
High resolution limit [Å]	2.400	2.400 *
Rmerge	0.081 *	0.231 *
Total number of observations	563091 *
Number of reflections	141078 *
Completeness [%]	99.5 *	99.9 *
Redundancy	4.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4 *	22 *	PEG3350, glycerol, lithium sulfate, sodium chloride, lithium 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	tacrine	10 (M)
4	1	reservoir	PEG3350	10 (%)
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 (%)