7S5E

Crystal structure of a guanylate kinase from Stenotrophomonas maltophilia K279a with heterogeneous ligand states of GMP/ADP, GMP/-, GDP/-, and GMP/ATPgS

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	2020-11-05
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	97.160, 100.530, 92.250
Unit cell angles	90.00, 95.21, 90.00

Refinement procedure

Resolution	45.930 - 2.400
R-factor	0.227
Rwork	0.226
R-free	0.26470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wct
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev-4274)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.930	45.930	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.072	0.024	0.638
Rmeas	0.083	0.028	0.740
Total number of observations	258053
Number of reflections	66984	792	4967
<I/σ(I)>	9.62	21.97	2.23
Completeness [%]	96.8	96.7	97.2
Redundancy	3.852	3.527	3.894
CC(1/2)	0.999	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	287	StmaA.01463.a.B1.PW38755 at 33 mg/mL with 4 mM 5GP (GMP) and 4 mM ATPgS (AGS) against MCSG1 B1 focus screen condition B4: 0.1 M MES pH 6.2, 18% PEG 4000, 0.6 M NaCl, supplemented with 20% EG as cryo with 4 mM 5GP and 4 mM AGS, unique puck ID kjd4-1, 318570b4