3I2H

Cocaine Esterase with mutation L169K, bound to DTT adduct

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	2006-12-09
Wavelength(s)	1.033
Spacegroup name	P 65 2 2
Unit cell lengths	105.438, 105.438, 222.188
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.980 - 1.650
R-factor	0.15503
Rwork	0.155
R-free	0.14600
Structure solution method	Difference fourier
Starting model (for MR)	PDB: 1JU3
RMSD bond length	0.007
RMSD bond angle	1.117
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.059	0.059	0.643
Number of reflections	88021
<I/σ(I)>	23
Completeness [%]	99.9	99.8	99.6
Redundancy	5.9	20.9	21.9

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