1LZK

BACTERIAL HEROIN ESTERASE COMPLEX WITH TRANSITION STATE ANALOG DIMETHYLARSENIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	92.7
Detector technology	CCD
Collection date	2002-01-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.89471
Spacegroup name	P 32 2 1
Unit cell lengths	71.584, 71.584, 106.170
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.400 - 1.450
R-factor	0.157
Rwork	0.157
R-free	0.22300
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	2.260 *
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.400	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.078	0.653
Number of reflections	56480
<I/σ(I)>	42.2	3.7
Completeness [%]	99.9	100
Redundancy	21.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	6.5	295	AMMONIUM SULFATE, SODIUM CHLORIDE, CACODYLATE, pH 6.5, EVAPORATION, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	6-7 (mg/ml)
2	1	2	ammonium sulfate	1.8 (M)
3	1	2		0.1 (M)
4	1	2	cacodylate	0.1 (M)	pH6.5