1JU4

BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	CCD
Collection date	2000-12-20
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	P 65 2 2
Unit cell lengths	106.216, 106.216, 222.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.630
R-factor	0.19
Rwork	0.190
R-free	0.21900
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	2.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.054	0.406
Number of reflections	95669
Completeness [%]	97.9	90.7
Redundancy	4.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	7.5	295.5	10mM DTT, 10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 22.5K
1	Microdialysis *	7.5	295.5	10mM DTT, 10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 22.5K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris	10 (mM)	pH7.5
2	1	1		25 (mM)
3	1	1	dithiothreitol	10 (mM)
4	1	1	protein	40 (mg/ml)
5	1	2	ammonium sulfate	1.5-1.8 (M)