1S0Y

The structure of trans-3-chloroacrylic acid dehalogenase, covalently inactivated by the mechanism-based inhibitor 3-bromopropiolate at 2.3 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	200
Detector technology	IMAGE PLATE
Collection date	2002-10-10
Detector	MACSCIENCE
Wavelength(s)	1.57
Spacegroup name	P 1 21 1
Unit cell lengths	55.379, 100.637, 69.850
Unit cell angles	90.00, 98.87, 90.00

Refinement procedure

Resolution	35.000 * - 2.300
R-factor	0.222
Rwork	0.222
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1otf
RMSD bond length	0.006 *
RMSD bond angle	1.260 *
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]	35.000	2.340
High resolution limit [Å]	2.300 *	2.300 *
Rmerge	0.089	0.277
Total number of observations	330560 *
Number of reflections	35250 *
<I/σ(I)>	11.2	2.95
Completeness [%]	98.8 *	95.2 *
Redundancy	4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	22% (w/v) PEG 4000, 100mM Sodium Acetate, 0.15 ammonium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	PEG4000	22 (%(w/v))
3	1	reservoir	sodium acetate	100 (mM)	pH4.8
4	1	reservoir	ammonium acetate	0.15 (M)