1QQ6

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-05-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	56.925, 83.556, 91.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.171
Rwork	0.171
R-free	0.21900
Starting model (for MR)	1qqy
RMSD bond length	0.007
RMSD bond angle	21.400 *
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	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.068	0.221
Total number of observations	276852 *
Number of reflections	22242
<I/σ(I)>	14.3
Completeness [%]	87.2	73.1
Redundancy	12.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		seeding *

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)