7U5F

Crystal structure of guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP

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	2022-02-03
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	46.500, 122.900, 149.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.000
R-factor	0.1871
Rwork	0.186
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2AN9 as per Morda
RMSD bond length	0.007
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.053	0.022	0.672
Rmeas	0.058	0.024	0.736
Number of reflections	58685	740	4267
<I/σ(I)>	20.85	57.02	2.98
Completeness [%]	99.9	96.9	100
Redundancy	6.1	5.12	6.151
CC(1/2)	0.999	0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Molecular Dimensions/Calibre Morpheus screen A4 (12.5% v/v PEG1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 30 mM magnesium chloride, 30 mM calcium chloride, 100 mM MES/imidazole, pH 6.5) + 20 mg/mL PsaeA.01463.a.AE1.PW38943, tray 320331 a4, direct cryoprotection, puck avk9-3, 2022-02-03_aps21idf