2NO4

Crystal Structure analysis of a Dehalogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-02-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	103.999, 103.999, 134.811
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.280 - 1.930
R-factor	0.185
Rwork	0.184
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qq5
RMSD bond length	0.017
RMSD bond angle	1.564
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.000
High resolution limit [Å]	1.930	4.150	1.930
Rmerge	0.053	0.018	0.601
Number of reflections	63130
<I/σ(I)>	13.2
Completeness [%]	98.7	97.1	91.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	22% PEG 4000, 0.65M Ammonium Sulphate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K