3R41

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - His280Asn/apo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Collection date	2010-04-03
Wavelength(s)	0.978700
Spacegroup name	P 1 21 1
Unit cell lengths	41.690, 78.100, 85.100
Unit cell angles	90.00, 103.41, 90.00

Refinement procedure

Resolution	41.390 - 1.050
R-factor	0.1432
Rwork	0.142
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.189
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.780	4.700	1.080
High resolution limit [Å]	1.050	3.320	1.050
Rmerge	0.068	0.043	0.230
Number of reflections	238333	4775	16201
<I/σ(I)>	13.98	23.89	3.42
Completeness [%]	96.7	93.1	89.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	15-24% PEG3350, 0.1-0.2M CaCl2 and 0.1M Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K