3I2F

Cocaine Esterase with mutations T172R / G173Q, bound to DTT adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Collection date	2006-08-16
Wavelength(s)	1.033
Spacegroup name	P 65 2 2
Unit cell lengths	106.250, 106.250, 220.041
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.17293
Rwork	0.173
R-free	0.20800
Structure solution method	Difference fourier
Starting model (for MR)	PDB: 1JU3
RMSD bond length	0.010
RMSD bond angle	1.209
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.107	0.063	0.559
Number of reflections	26002
<I/σ(I)>	7.8
Completeness [%]	99.5	97	100
Redundancy	6	5.5	6.1

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