3I2G

Cocaine Esterase with mutation G173Q, 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	2007-03-09
Wavelength(s)	1.033
Spacegroup name	P 65 2 2
Unit cell lengths	105.701, 105.701, 221.619
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.980 - 2.500
R-factor	0.16295
Rwork	0.163
R-free	0.19800
Structure solution method	Difference fourier
Starting model (for MR)	PDB: 1JU3
RMSD bond length	0.012
RMSD bond angle	1.247
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.590
High resolution limit [Å]	2.500	5.370	2.500
Rmerge	0.164	0.088	0.583
Number of reflections	24990
<I/σ(I)>	5.5
Completeness [%]	95.4	90.8	97.1
Redundancy	11	10.6	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, 10mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K