8CFJ

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D10

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	74.110, 132.720, 99.030
Unit cell angles	90.00, 101.41, 90.00

Refinement procedure

Resolution	27.390 - 1.640
R-factor	0.168
Rwork	0.168
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.785
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]	36.470	36.470	1.740
High resolution limit [Å]	1.640	4.880	1.640
Rmerge	0.106	0.026	1.868
Rmeas	0.120	0.029	2.114
Number of reflections	222867	8718	35144
<I/σ(I)>	9.81
Completeness [%]	97.2
Redundancy	4.69
CC(1/2)	0.998	0.999	0.345

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