8CFB

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D02

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	175.970, 103.680, 109.200
Unit cell angles	90.00, 99.99, 90.00

Refinement procedure

Resolution	32.640 - 2.070
R-factor	0.236
Rwork	0.235
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.525
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]	48.600	48.600	2.190
High resolution limit [Å]	2.070	6.150	2.070
Rmerge	0.097	0.021	1.478
Rmeas	0.124	0.026	1.895
Number of reflections	224478	8466	35326
<I/σ(I)>	7.15
Completeness [%]	96.7
Redundancy	2.34
CC(1/2)	0.996	0.999	0.288

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