8CFE

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment B03

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	175.130, 104.080, 107.900
Unit cell angles	90.00, 100.65, 90.00

Refinement procedure

Resolution	42.720 - 1.800
R-factor	0.1577
Rwork	0.157
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.965
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]	49.400	49.400	1.910
High resolution limit [Å]	1.800	5.390	1.800
Rmerge	0.109	0.033	1.273
Rmeas	0.124	0.038	1.440
Number of reflections	173218	6690	27182
<I/σ(I)>	9.46
Completeness [%]	99.3
Redundancy	4.46
CC(1/2)	0.997	0.999	0.421

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