3PUI

Cocaine Esterase with mutations G4C, S10C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Collection date	2009-03-04
Wavelength(s)	0.97872
Spacegroup name	P 65 2 2
Unit cell lengths	105.670, 105.670, 222.406
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.530
R-factor	0.15613
Rwork	0.155
R-free	0.17689
Structure solution method	PDB ENTRY 1JU3
Starting model (for MR)	1ju3
RMSD bond length	0.007
RMSD bond angle	1.158
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.066	0.599
Number of reflections	110836
<I/σ(I)>	17	1.4
Completeness [%]	94.6	90.9
Redundancy	3.2	3

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