5NY7

A C145A mutant of Nesterenkonia AN1 amidase bound to nicotinamide

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	2012-04-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	75.249, 114.779, 65.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.240 - 1.310
R-factor	0.1517
Rwork	0.150
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hkx
RMSD bond length	0.030
RMSD bond angle	2.618
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.330
High resolution limit [Å]	1.310	3.560	1.310
Rmerge	0.046	0.023	0.379
Total number of observations	280873
Number of reflections	63442
<I/σ(I)>	11.3
Completeness [%]	93.1	99	55.6
Redundancy	4.4	4.8	2.2

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