3I2K

Cocaine Esterase, wild type, bound to a DTT adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Collection date	2007-04-14
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	105.513, 105.513, 222.377
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.510
R-factor	0.14568
Rwork	0.146
R-free	0.15200
Structure solution method	Difference fourier
Starting model (for MR)	PDB: 1JU3
RMSD bond length	0.008
RMSD bond angle	1.210
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.560
High resolution limit [Å]	1.510	3.250	1.510
Rmerge	0.076	0.044	0.544
Number of reflections	114633
<I/σ(I)>	9.5
Completeness [%]	100.0	99.6	100
Redundancy	8.1	8	5.9

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, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K