8AZF

Crystal structure of K449E variant of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa in complex with adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-20
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	142.881, 85.916, 111.824
Unit cell angles	90.00, 122.08, 90.00

Refinement procedure

Resolution	67.130 - 1.410
R-factor	0.1673
Rwork	0.167
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f3p
RMSD bond length	0.014
RMSD bond angle	1.824
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.130	67.130	1.500
High resolution limit [Å]	1.410	4.230	1.410
Rmerge	0.086	0.045	2.121
Rmeas	0.097	0.051	2.398
Total number of observations	996193
Number of reflections	215913	8268	34299
<I/σ(I)>	9.26	30.25	0.82
Completeness [%]	98.2	98.2	96.7
Redundancy	4.614	4.597	4.611
CC(1/2)	0.998	0.997	0.302

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	50 mM KH2PO4, 16% PEG 8000, 20% glycerol