6B10

C. Jejuni Agmatine Deiminase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-21
Detector	ADSC QUANTUM 210
Wavelength(s)	0.977
Spacegroup name	P 1 21 1
Unit cell lengths	53.400, 80.296, 83.923
Unit cell angles	90.00, 97.36, 90.00

Refinement procedure

Resolution	47.600 - 2.090
R-factor	0.2023
Rwork	0.200
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hvm
RMSD bond length	0.005
RMSD bond angle	1.022
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.090	5.700	2.090
Rmerge	0.067	0.046	0.244
Rmeas	0.077	0.053	0.284
Rpim	0.038	0.026	0.144
Number of reflections	40360	2160	1663
<I/σ(I)>	11.4
Completeness [%]	96.7	99.8	80.8
Redundancy	4	4	3.5
CC(1/2)		0.996	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	0.2M potassium phosphate, pH 4.6 20% PEG 3350