8CFU

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H02

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-27
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	75.550, 133.900, 97.950
Unit cell angles	90.00, 101.21, 90.00

Refinement procedure

Resolution	37.080 - 1.500
R-factor	0.1541
Rwork	0.154
R-free	0.18840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.996
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.680	46.680	1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.101	0.029	1.581
Rmeas	0.115	0.033	1.788
Number of reflections	295826	11427	46428
<I/σ(I)>	9.27
Completeness [%]	96.9
Redundancy	4.63
CC(1/2)	0.998	0.999	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	50 mM KH2PO4, 20% (w/v) PEG8000, 20% (v/v) glycerol