8CFQ

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment F11

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	175.900, 104.010, 107.520
Unit cell angles	90.00, 100.76, 90.00

Refinement procedure

Resolution	41.730 - 1.730
R-factor	0.1597
Rwork	0.159
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.015
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]	49.350	49.350	1.830
High resolution limit [Å]	1.730	5.160	1.730
Rmerge	0.107	0.033	1.583
Rmeas	0.121	0.037	1.784
Number of reflections	197840	7571	31413
<I/σ(I)>	9.61
Completeness [%]	99.5
Redundancy	4.57
CC(1/2)	0.998	0.999	0.370

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