8CFO

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F04

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	177.760, 105.290, 107.710
Unit cell angles	90.00, 99.72, 90.00

Refinement procedure

Resolution	34.920 - 2.130
R-factor	0.1719
Rwork	0.171
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.965
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]	47.600	47.600	2.250
High resolution limit [Å]	2.130	6.330	2.130
Rmerge	0.162	0.037	1.487
Rmeas	0.184	0.042	1.698
Number of reflections	109196	4213	17236
<I/σ(I)>	7.96
Completeness [%]	99.3
Redundancy	4.48
CC(1/2)	0.994	0.999	0.429

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