1QQ7

STRUCTURE OF L-2-HALOACID DEHALOGENASE FROM XANTHOBACTER AUTOTROPHICUS WITH CHLOROPROPIONIC ACID COVALENTLY BOUND

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-07-12
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	56.751, 83.833, 90.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.176
Rwork	0.176
R-free	0.19900
Starting model (for MR)	1qqy
RMSD bond length	0.006
RMSD bond angle	21.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.038	0.145
Total number of observations	202654 *
Number of reflections	47721
<I/σ(I)>	24.1
Completeness [%]	99.0	84.1
Redundancy	4.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		seeding, Ridder, I.S., (1995) Protein Sci., 4, 2619. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2.5 (mg/ml)
2	1	drop	PEG8000	15 (%)
3	1	drop	sodium formate	200 (mM)
4	1	drop	bis-Tris	100 (mM)
5	1	reservoir	PEG8000	20 (%)
6	1	reservoir	sodium formate	200 (mM)
7	1	reservoir	bis-Tris	100 (mM)