9WM4

Crystal structure of Pseudomonas aeruginosa SuhB complexed with Magnesium sulfate and myo-Inositol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-12-06
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97893
Spacegroup name	P 21 21 21
Unit cell lengths	54.645, 89.430, 102.969
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.270 - 2.400
R-factor	0.1809
Rwork	0.178
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.624
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.270	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.093	0.578
Rmeas	0.102	0.636
Rpim	0.043	0.263
Total number of observations	115394
Number of reflections	20413	2915
<I/σ(I)>	15.4	3.3
Completeness [%]	100.0	100
Redundancy	5.7	5.7
CC(1/2)	0.998	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	Sodium acetate trihydrate, PEG 3350