8CFG

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment C04

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	73.940, 132.800, 98.780
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	37.120 - 1.730
R-factor	0.1619
Rwork	0.162
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.807
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]	41.590	41.590	1.830
High resolution limit [Å]	1.730	5.150	1.730
Rmerge	0.130	0.033	1.707
Rmeas	0.147	0.037	1.913
Number of reflections	189489	7389	29828
<I/σ(I)>	8.72
Completeness [%]	97.2
Redundancy	4.72
CC(1/2)	0.997	0.999	0.425

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