3EJ9

Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-03-21
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	56.280, 69.670, 89.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.050 - 1.500
R-factor	0.21296
Rwork	0.211
R-free	0.24704
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ej3
RMSD bond length	0.009
RMSD bond angle	1.123
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.100	1.550
High resolution limit [Å]	1.500	1.500
Number of reflections	56197
Completeness [%]	97.4	86.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1