3UMB

Crystal Structure of the L-2-Haloacid Dehalogenase RSc1362

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-05
Detector	RIGAKU
Wavelength(s)	1.5418
Spacegroup name	C 2 2 2
Unit cell lengths	66.380, 129.570, 54.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.670 - 2.200
R-factor	0.2328
Rwork	0.230
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qh9
RMSD bond length	0.018
RMSD bond angle	1.609
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.785	24.670	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.024	0.214
Total number of observations		2705	12299
Number of reflections	12258
<I/σ(I)>	26.2	19.8	3.5
Completeness [%]	99.9	97.7	100
Redundancy	7	6.3	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	15% isopropanol, 0.1 M potassium chloride, 25 mM magnesium chloride, 2% 1,4-dioxane, 50 mM sodium cacodylate, pH 6.0, cryoprotectant: Paratone N, VAPOR DIFFUSION, SITTING DROP, temperature 298K