7ZD3

Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Zn2+ ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU PhotonJet-R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-28
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	177.190, 134.050, 108.460
Unit cell angles	90.00, 105.70, 90.00

Refinement procedure

Resolution	29.530 - 1.900
R-factor	0.1799
Rwork	0.180
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3m
RMSD bond length	0.004
RMSD bond angle	0.674
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.284	81.284	1.950
High resolution limit [Å]	1.900	8.520	1.900
Rmerge	0.132	0.032	0.985
Rmeas	0.152	0.038	1.279
Number of reflections	183152	2046	11378
<I/σ(I)>	7.26	24.71	0.91
Completeness [%]	96.3	92.7	81.4
Redundancy	3.838	3.008	2.13
CC(1/2)	0.996	0.998	0.473

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