8CFI

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment D07

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	176.420, 104.110, 107.880
Unit cell angles	90.00, 100.21, 90.00

Refinement procedure

Resolution	39.880 - 2.020
R-factor	0.1927
Rwork	0.192
R-free	0.23360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3p
RMSD bond length	0.002
RMSD bond angle	0.496
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]	46.740	46.740	2.140
High resolution limit [Å]	2.020	6.010	2.020
Rmerge	0.128	0.029	1.383
Rmeas	0.145	0.033	1.565
Number of reflections	125371	4824	19951
<I/σ(I)>	9.05
Completeness [%]	99.4
Redundancy	4.52
CC(1/2)	0.996	0.999	0.392

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