5NY2

A C145A mutant of Nesterenkonia AN1 amidase from the nitrilase superfamily

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	77.250, 114.328, 65.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.010 - 1.850
R-factor	0.2002
Rwork	0.199
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Undeposited model
RMSD bond length	0.019
RMSD bond angle	1.918
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.673	45.673	1.960
High resolution limit [Å]	1.850	5.510	1.850
Rmerge	0.055	0.021	0.431
Rmeas	0.059	0.023	0.464
Total number of observations	179825
Number of reflections	24678	1035	3802
<I/σ(I)>	24.31	63.78	4.9
Completeness [%]	98.4	99.2	95.4
Redundancy	7.287	6.706	7.281
CC(1/2)	0.999	1.000	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0 M AMMONIUM SULFATE