8CFV

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H04

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	74.019, 132.869, 98.904
Unit cell angles	90.00, 101.20, 90.00

Refinement procedure

Resolution	48.500 - 1.880
R-factor	0.1598
Rwork	0.160
R-free	0.20160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.768
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]	48.500	48.500	1.990
High resolution limit [Å]	1.880	5.600	1.880
Rmerge	0.124	0.033	1.416
Rmeas	0.140	0.037	1.595
Number of reflections	151098	5812	23580
<I/σ(I)>	9.19
Completeness [%]	98.8
Redundancy	4.58
CC(1/2)	0.997	0.999	0.540

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