8CFM

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment E08

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	74.050, 133.220, 98.280
Unit cell angles	90.00, 100.94, 90.00

Refinement procedure

Resolution	36.370 - 1.840
R-factor	0.1671
Rwork	0.167
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.627
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]	36.370	36.370	1.950
High resolution limit [Å]	1.840	5.460	1.840
Rmerge	0.115	0.030	1.595
Rmeas	0.130	0.033	1.793
Number of reflections	158778	6216	25098
<I/σ(I)>	9.69
Completeness [%]	97.9
Redundancy	4.66
CC(1/2)	0.997	0.999	0.405

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