3IW3

Crystal structure of hyperthermophilic nitrilase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.92918
Spacegroup name	P 41
Unit cell lengths	59.162, 59.162, 128.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.490 - 1.800
R-factor	0.16171
Rwork	0.159
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ivz
RMSD bond length	0.017
RMSD bond angle	1.649
Refinement software	REFMAC (5.5.0092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.095	0.483
Number of reflections	40685
<I/σ(I)>	16	3.2
Completeness [%]	99.1	92.2
Redundancy	4.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	35% PEG 550MME, 0.2M MgCl2 or Mg(CH3COOH)2 and 0.2M TrisHCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K