7ZD0

Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Cd2+ ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7
Spacegroup name	C 1 2 1
Unit cell lengths	176.970, 134.160, 108.880
Unit cell angles	90.00, 106.06, 90.00

Refinement procedure

Resolution	44.100 - 1.870
R-factor	0.1474
Rwork	0.147
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3m
RMSD bond length	0.007
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.104	44.104	1.990
High resolution limit [Å]	1.870	5.580	1.870
Rmerge	0.054	0.031	0.645
Rmeas	0.062	0.035	0.780
Total number of observations	1605614
Number of reflections	367249	14970	42256
<I/σ(I)>	15.07	41.36	1.5
Completeness [%]	92.5	99.6	65.7
Redundancy	4.372	4.965	2.971
CC(1/2)	0.999	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	291	0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, 0.02 M 1,3-propanediol, 10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.1 M bicine/Trizma base pH 8.5