5NZ5

A C145S 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	2010-11-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	75.399, 114.996, 65.589
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.990 - 1.470
R-factor	0.1417
Rwork	0.141
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hkx
RMSD bond length	0.029
RMSD bond angle	2.561
Data reduction software	MOSFLM
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]	23.646	23.646	1.550
High resolution limit [Å]	1.470	4.650	1.470
Rmerge		0.024	0.375
Rmeas	0.071	0.026	0.407
Rpim	0.027	0.010	0.155
Total number of observations	337984	11024	47000
Number of reflections	48675
<I/σ(I)>	17	42.7	4.5
Completeness [%]	99.9	98.7	99.9
Redundancy	6.9	6.7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M Ammonium sulfate, 0.1M Sodium cacodylate trihydtrate, 30% PEG 8000