8CFL

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment E07

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	C 1 2 1
Unit cell lengths	178.450, 104.830, 107.590
Unit cell angles	90.00, 99.44, 90.00

Refinement procedure

Resolution	29.320 - 1.730
R-factor	0.1657
Rwork	0.165
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
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]	47.500	47.500	1.830
High resolution limit [Å]	1.730	5.150	1.730
Rmerge	0.124	0.030	2.168
Rmeas	0.141	0.034	2.448
Number of reflections	203188	7809	31977
<I/σ(I)>	9.09
Completeness [%]	99.3
Redundancy	4.55
CC(1/2)	0.997	0.999	0.435

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