8CFW

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H05

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	73.830, 132.770, 98.480
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	36.280 - 1.610
R-factor	0.1582
Rwork	0.158
R-free	0.18210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.857
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]	46.120	46.120	1.710
High resolution limit [Å]	1.610	4.800	1.610
Rmerge	0.087	0.028	1.322
Rmeas	0.098	0.031	1.500
Number of reflections	234190	9038	36900
<I/σ(I)>	10.87
Completeness [%]	97.3
Redundancy	4.66
CC(1/2)	0.998	0.999	0.472

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