4IZW

The E41L mutant of the amidase from Nesterenkonia sp. AN1 showing covalent addition of the acetamide moiety of fluoroacetamide at the active site cysteine

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	2010-07-10
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	75.626, 114.382, 64.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.870 - 1.600
R-factor	0.1845
Rwork	0.183
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.036
RMSD bond angle	2.569
Data reduction software	d*TREK (9.7L)
Data scaling software	d*TREK
Phasing software	PHASER (2.1.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.870	42.870	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.076	0.038	0.335
Total number of observations		9554	9297
Number of reflections	35169
<I/σ(I)>	7.9	24.2	3
Completeness [%]	94.0	87.6	96.9
Redundancy	2.61	2.67	2.59

Crystallization Conditions

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