5NXZ

A C145A mutant of Nesterenkonia AN1 amidase from the nitrilase superfamily

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.917300
Spacegroup name	C 2 2 21
Unit cell lengths	74.814, 114.977, 65.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.490 - 1.210
R-factor	0.1688
Rwork	0.168
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Undeposited model
RMSD bond length	0.033
RMSD bond angle	2.625
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.490	57.490	1.280
High resolution limit [Å]	1.210	3.620	1.210
Rmerge	0.048	0.037	0.465
Rmeas	0.052	0.041	0.506
Total number of observations	550851
Number of reflections	82613	3307	11715
<I/σ(I)>	20.21	50.07	4.11
Completeness [%]	95.5	96.3	84.5
Redundancy	6.668	6.654	6.283
CC(1/2)	0.999	0.998	0.887

Crystallization Conditions

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