4IZT

The E41Q 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	2010-11-15
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	76.580, 115.450, 64.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.470 - 1.920
R-factor	0.1469
Rwork	0.145
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	2.263
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.470	32.465	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge		0.036	0.413
Total number of observations		5260	23761
Number of reflections	22375
<I/σ(I)>	13	15	1.8
Completeness [%]	100.0	99.4	100
Redundancy	7.3	6.7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris-HCL, 2.0 M ammonium sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K