1K4Y

Crystal Structure of Rabbit Liver Carboxylesterase in Complex with 4-piperidino-piperidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-11-25
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	110.230, 110.230, 282.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.228 *
Rwork	0.229
R-free	0.29200 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.340 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.072 *	0.421 *
Total number of observations	234266 *
Number of reflections	22041 *
<I/σ(I)>	31.7	4.5
Completeness [%]	99.7	99.1 *
Redundancy	10.6	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4 *	22 *	PEG 3350, sodium citrate, lithium sulfate, glycerol, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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	reservoir	PEG3350	10 (%(w/v))
4	1	reservoir		0.1 (M)
5	1	reservoir	citrate	0.1 (M)	pH5.5
6	1	reservoir	glycerol	5 (%(v/v))