7ZD1

Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Hg2+ 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	2021-09-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	177.418, 134.199, 108.729
Unit cell angles	90.00, 105.95, 90.00

Refinement procedure

Resolution	105.470 - 1.560
R-factor	0.1236
Rwork	0.123
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3m
RMSD bond length	0.015
RMSD bond angle	1.830
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.474	105.474	1.660
High resolution limit [Å]	1.560	4.680	1.560
Rmerge	0.063	0.034	1.146
Rmeas	0.074	0.040	1.375
Total number of observations	2336708
Number of reflections	679848	25302	109175
<I/σ(I)>	9.57	32.92	0.84
Completeness [%]	99.1	99.2	98.3
Redundancy	3.437	3.701	3.184
CC(1/2)	0.998	0.998	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	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