3I2J

Cocaine Esterase, wild type, without a ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Collection date	2007-03-09
Wavelength(s)	1.033
Spacegroup name	P 65 2 2
Unit cell lengths	105.801, 105.801, 222.238
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.010
R-factor	0.16748
Rwork	0.167
R-free	0.17800
Structure solution method	Difference fourier
Starting model (for MR)	PDB: 1JU3
RMSD bond length	0.009
RMSD bond angle	1.146
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.125	0.073	0.586
Number of reflections	49966
<I/σ(I)>	7.3
Completeness [%]	99.9	99.5	100
Redundancy	10.8	9.8	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	10mM Tris pH 7.5, 25 mM NaCl, 1.6 M Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K