7K5Z

Crystal Structure of Argininosuccinate synthase from Legionella pneumophila Philadelphia 1 in complex with ANPPNP and a substrate analogue Arginine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-25
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	122.230, 103.540, 147.410
Unit cell angles	90.00, 96.00, 90.00

Refinement procedure

Resolution	48.870 - 1.850
R-factor	0.1571
Rwork	0.157
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure pdb entry 6XNQ
RMSD bond length	0.009
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.075	0.033	0.589
Rmeas	0.085	0.038	0.665
Number of reflections	154253	1774	11299
<I/σ(I)>	14.7	36.5	3.17
Completeness [%]	99.2	97	98.8
Redundancy	4.668	4.296	4.681
CC(1/2)	0.998	0.998	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Microlytic MCSG1 screen C5: 200mM MgOAc2, 20% (w/V) PEG 3350: LepnA.00809.a.B1.PS38414 + 3.5mM of each AMPPNP, Arginine, MgCl2: tray 316695 c5: cryo: 20% EG + 3.5mm AmPPNP and Arginine: puck iyy7-9