8CFX

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment H06

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	109.574, 103.990, 176.086
Unit cell angles	90.00, 99.58, 90.00

Refinement procedure

Resolution	35.940 - 1.980
R-factor	0.1678
Rwork	0.168
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.674
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]	48.070	48.070	2.100
High resolution limit [Å]	1.980	5.900	1.980
Rmerge	0.131	0.038	1.191
Rmeas	0.153	0.044	1.382
Number of reflections	269579	10402	43330
<I/σ(I)>	7.49
Completeness [%]	99.6
Redundancy	3.74
CC(1/2)	0.996	0.999	0.499

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