2FLT

The X-ray structure of the cis-3-chloroacrylic acid dehalogenase cis-CaaD inactivated with (R)-Oxirane-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-02-12
Detector	MACSCIENCE
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	59.457, 59.457, 57.909
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.960 - 2.100
Rwork	0.204
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	trans-3-chloroacrylic acid dehalogenase (CaaD PDB ID: 1S0Y)
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.200
High resolution limit [Å]	2.100	2.100
Number of reflections	6850
<I/σ(I)>	19.8	5.5
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	equal amounts of protein solution (10 mg/mL) and well solution containing 1.6 M potassium sodium phosphate and 100 mM HEPES buffer, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K