8CFT

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment G12

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	175.030, 104.140, 107.380
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	29.320 - 1.720
R-factor	0.1567
Rwork	0.156
R-free	0.18650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.998
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]	47.430	47.430	1.820
High resolution limit [Å]	1.720	5.130	1.720
Rmerge	0.130	0.029	1.616
Rmeas	0.147	0.033	1.823
Number of reflections	200469	7671	31923
<I/σ(I)>	9.34
Completeness [%]	99.5
Redundancy	4.58
CC(1/2)	0.997	0.999	0.396

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