3N4D

Crystal structure of Cg10062 inactivated by(R)-oxirane-2-carboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-09-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	57.099, 131.002, 179.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.540
R-factor	0.22446
Rwork	0.223
R-free	0.24327
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2flt
RMSD bond length	0.007
RMSD bond angle	1.337
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.020	2.020
Rmerge	0.131	0.506
Number of reflections	89329
<I/σ(I)>	61.2	1.206
Completeness [%]	99.9	99.9
Redundancy	11.4	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4	298	6 micro liter hanging drop consisting of equal volume of crystallization solution (0.07 M sodium aetate buffer, pH 4.6, 1.4 M sodium chloride) and protein solution (18.9mg/L Cg10062 in 10mM Tris-SO4, pH 8.0), Hanging drop, temperature 298K