6B2W

C. Jejuni C315S Agmatine Deiminase with Substrate Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	54.528, 80.884, 85.626
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	47.830 - 2.500
R-factor	0.2004
Rwork	0.198
R-free	0.26480
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6b10
RMSD bond length	0.005
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.270	85.270	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.169	0.034	0.870
Rmeas	0.198	0.040	1.053
Rpim	0.103	0.021	0.587
Total number of observations	93595
Number of reflections	25689	579	2870
<I/σ(I)>	11.1
Completeness [%]	99.7	99.3	99.7
Redundancy	3.6	3.6	3
CC(1/2)	0.982	0.999	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.2 M potassium chloride 20% PEG 3350 pH 7.0