8CG1

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H12

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 2 1
Unit cell lengths	109.409, 103.215, 175.493
Unit cell angles	90.00, 99.57, 90.00

Refinement procedure

Resolution	47.680 - 2.020
R-factor	0.1825
Rwork	0.182
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.713
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]	48.340	48.340	2.140
High resolution limit [Å]	2.020	6.020	2.020
Rmerge	0.157	0.038	1.429
Rmeas	0.178	0.043	1.629
Number of reflections	251335	9706	40468
<I/σ(I)>	7.12
Completeness [%]	99.8
Redundancy	4.43
CC(1/2)	0.996	0.999	0.402

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