8CFS

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G11

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	73.330, 132.850, 98.900
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	48.530 - 1.640
R-factor	0.158
Rwork	0.158
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.013
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]	48.530	48.530	1.730
High resolution limit [Å]	1.640	4.880	1.640
Rmerge	0.122	0.038	1.445
Rmeas	0.138	0.043	1.644
Number of reflections	225767	8614	35200
<I/σ(I)>	8.05
Completeness [%]	98.8
Redundancy	4.54
CC(1/2)	0.997	0.998	0.335

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