7QOV

The wild type nitrile hydratase from Geobacillus pallidus

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	105.476, 105.476, 83.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.590 - 1.400
R-free	0.17990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dpp
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7L)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.590	27.590	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.052	0.026	0.331
Number of reflections	791949	9608	101631
<I/σ(I)>	14.6	44.9	4.4
Completeness [%]	88.5	80	92.8
Redundancy	7.79	8.53	7.26

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