8CFD

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment A07

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	178.760, 105.140, 108.250
Unit cell angles	90.00, 99.71, 90.00

Refinement procedure

Resolution	43.380 - 1.880
R-factor	0.1749
Rwork	0.174
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.722
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]	49.480	49.480	2.000
High resolution limit [Å]	1.880	5.620	1.880
Rmerge	0.130	0.036	1.748
Rmeas	0.147	0.041	1.977
Number of reflections	156983	6128	23535
<I/σ(I)>	8.29
Completeness [%]	98.4
Redundancy	4.42
CC(1/2)	0.996	0.999	0.457

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