6BS7

Crystal structure of Adenylosuccinate synthetase from Legionella pneumophila Philadelphia 1

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	2017-11-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	68.890, 90.370, 59.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.958 - 1.950
R-factor	0.1888
Rwork	0.185
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hid via MORDA
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_2947))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.958	31.958	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.037	0.023	0.485
Rmeas	0.042	0.027	0.545
Number of reflections	27874	344	2034
<I/σ(I)>	21.73	54.18	3.11
Completeness [%]	99.7	93	100
Redundancy	4.842	4.032	4.899
CC(1/2)	0.999	0.999	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	285	Micolytic/Anatrace MCSG 1 B5: 200mM MgCl2, 25% PEG 3350, 100mM Tris Base / HCl pH 8.5: LepnA.00888.a.B1.PW38319 at 18.46mg/ml: cryo: 15% EG: tray 295118 B5: puck EMC5-10