2DPP

Crystal structure of thermostable Bacillus sp. RAPc8 nitrile hydratase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-04-20
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	106.620, 106.620, 83.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.520
R-factor	0.20189
Rwork	0.198
R-free	0.27929
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ire
RMSD bond length	0.027
RMSD bond angle	2.189
Data reduction software	CrystalClear
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.520
Rmerge	0.091
Number of reflections	16152

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	30% PEG 400, 0.1M MES, 0.1M magnesium chloride, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K