5NYB

A C145A mutant of Nesterenkonia AN1 amidase bound to adipamide

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	2013-05-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8856
Spacegroup name	C 2 2 21
Unit cell lengths	76.254, 114.769, 64.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.870 - 1.880
R-factor	0.1702
Rwork	0.168
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hkx
RMSD bond length	0.018
RMSD bond angle	1.756
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.910
High resolution limit [Å]	1.880	5.100	1.880
Rmerge	0.100	0.041	0.560
Total number of observations	106081
Number of reflections	23407	1268	1140
<I/σ(I)>	6.4
Completeness [%]	99.7	98.8	98.3
Redundancy	4.5	4.2	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	2.0 M ammonium sulfate