5NYE

A C145A mutant of Nesterenkonia AN1 amidase bound to propionamide

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
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	75.102, 115.306, 65.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.630 - 1.550
R-factor	0.1444
Rwork	0.143
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hkx
RMSD bond length	0.027
RMSD bond angle	2.405
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]	23.630	24.453	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.020	0.421
Rmeas	0.073	0.022	0.460
Rpim	0.028	0.008	0.181
Total number of observations	273901	9472	35736
Number of reflections	41219
<I/σ(I)>	17.1	40.2	4.4
Completeness [%]	99.6	99	98.8
Redundancy	6.6	6.7	6

Crystallization Conditions

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