5NYC

A C145A mutant of Nesterenkonia AN1 amidase bound to propionitrile

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	2010-11-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	75.469, 115.492, 65.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.430 - 1.510
R-factor	0.1454
Rwork	0.144
R-free	0.17100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hkx
RMSD bond length	0.027
RMSD bond angle	2.444
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.430	28.412	1.590
High resolution limit [Å]	1.510	4.780	1.510
Rmerge		0.033	0.368
Rmeas	0.073	0.036	0.396
Rpim	0.026	0.013	0.144
Total number of observations	331475	10560	47287
Number of reflections	44728
<I/σ(I)>	18.5	43.1	5.4
Completeness [%]	99.6	98.9	99.1
Redundancy	7.4	6.9	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1M HEPES sodium, 2% PEG 400, 2.0 M ammonium sulfate