8CFC

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment A01

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	175.220, 104.320, 107.580
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	42.710 - 1.640
R-factor	0.155
Rwork	0.155
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.837
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]	48.550	48.550	1.730
High resolution limit [Å]	1.640	4.880	1.640
Rmerge	0.113	0.034	1.404
Rmeas	0.128	0.039	1.598
Number of reflections	232455	8900	36447
<I/σ(I)>	9.02
Completeness [%]	99.3
Redundancy	4.53
CC(1/2)	0.997	0.998	0.389

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