6NIC

Crystal Structure of Medicago truncatula Agmatine Iminohydrolase (Deiminase) in Complex with 6-aminohexanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	142.445, 142.445, 345.429
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.190 - 2.200
R-factor	0.16603
Rwork	0.165
R-free	0.20416
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vkp
RMSD bond length	0.018
RMSD bond angle	1.865
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	STARANISO
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.190	2.380
High resolution limit [Å]	2.200	2.200
Rmerge	0.120	0.726
Rmeas	0.130
Rpim	0.040	0.290
Number of reflections	80033	4106
<I/σ(I)>	13.1	2.7
Completeness [%]	94.7	68.2
Redundancy	7.9	6.9
CC(1/2)	0.998	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	70% of 37th condition of Morpheus Screen (04 mM Alcohols, 70 mM Buffer System 1 at pH 6.5, 35% Precipitant Mix 1)