3R3U

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - WT/apo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Collection date	2006-08-05
Wavelength(s)	0.9785646
Spacegroup name	P 21 21 21
Unit cell lengths	80.230, 122.700, 132.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.170 - 1.600
R-factor	0.1718
Rwork	0.170
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.122
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]	90.170	6.930	1.590
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.062	0.052	0.485
Number of reflections	189118	4001	13867
<I/σ(I)>	17.95	41.29	3.33
Completeness [%]	99.7	99	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	16-20% PEG3350, 0.2M NH4Cl, 0.1M sodium cacodylate. Microseeded using parent crystals grown with the supplementation of 4% sucrose, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K