8CFN

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F03

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	142.550, 85.310, 111.410
Unit cell angles	90.00, 122.52, 90.00

Refinement procedure

Resolution	39.460 - 1.340
R-factor	0.1586
Rwork	0.158
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.957
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]	42.660	42.660	1.420
High resolution limit [Å]	1.340	4.000	1.340
Rmerge	0.103	0.029	2.021
Rmeas	0.117	0.033	2.331
Number of reflections	251192	9586	39682
<I/σ(I)>	8.62
Completeness [%]	99.1
Redundancy	4.33
CC(1/2)	0.998	0.999	0.263

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