8CFR

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G03

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	91.208, 101.490, 110.704
Unit cell angles	90.00, 114.42, 90.00

Refinement procedure

Resolution	37.030 - 1.890
R-factor	0.1865
Rwork	0.186
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.999
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]	47.770	5.650	2.010
High resolution limit [Å]	1.890	4.010	1.890
Rmerge	0.121	0.050	1.256
Rmeas	0.138	0.057	1.419
Number of reflections	144704	9919	22935
<I/σ(I)>	7.74
Completeness [%]	99.1
Redundancy	4.45
CC(1/2)	0.997	0.997	0.696

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