3HHT

A mutant of the nitrile hydratase from Geobacillus pallidus having enhanced thermostability

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	110
Detector technology	CCD
Collection date	2007-07-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	105.832, 105.832, 83.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.990 - 1.160
R-factor	0.128
Rwork	0.127
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dpp
RMSD bond length	0.018
RMSD bond angle	1.726
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7L)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.990	26.990	1.200
High resolution limit [Å]	1.160	2.500	1.160
Rmerge	0.047	0.025	0.300
Total number of observations		89532	88510
Number of reflections	162627
<I/σ(I)>		42	4.1
Completeness [%]	99.6	96.2	100
Redundancy	5.58	5.43	5.41

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	30% PEG400, 100mM magnesium chloride, 100mM MES (2[N-Morpholino]ethanesulfonic acid), 10-40mg/ml protein, pH 6.5, vapor diffusion, hanging drop, temperature 295K