8CFH

Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment C08

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	175.240, 104.120, 107.170
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	35.130 - 1.600
R-factor	0.156
Rwork	0.156
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3p
RMSD bond length	0.008
RMSD bond angle	0.873
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]	47.350	47.350	1.700
High resolution limit [Å]	1.600	4.770	1.600
Rmerge	0.104	0.032	1.357
Rmeas	0.118	0.036	1.549
Number of reflections	248198	9466	39346
<I/σ(I)>	9.42
Completeness [%]	99.5
Redundancy	4.52
CC(1/2)	0.998	0.999	0.404

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