4XFJ

Crystal structure of Argininosuccinate synthase from Mycobacterium thermoresistibile in complex with AMPPNP and 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	2014-12-04
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	93.830, 143.410, 58.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.896 - 1.550
R-factor	0.1378
Rwork	0.136
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u7j
RMSD bond length	0.009
RMSD bond angle	1.231
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: dev_1894))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.045	0.015	0.465
Rmeas	0.050	0.017	0.520
Total number of observations	558771
Number of reflections	114110	1389	8360
<I/σ(I)>	23.4	72.52	3.31
Completeness [%]	99.7	95.9	99.9
Redundancy	4.9		4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.76	290	Optimization screen: 100mM Tris pH 8.67, 200mM MgCl2, 20% PEG 8000; MythA.00809.a.B1.PW37508 at 20.mg/ml with 5mM AMPPNP, 5mM Arg, 2.5mM MgCl2; cryo: 20% EG, 2.5mM AMPPNP, 5mM Arg, 0.5mM MgCl2, 5mM Asp; tray 258539d3, puck yyj4-1