9J90

Crystal structure of Pseudomonas aeruginosa SuhB complexed with Gallic acid in orthorhombic space group

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	2024-06-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97893
Spacegroup name	P 21 21 21
Unit cell lengths	55.681, 90.108, 90.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.130 - 2.800
R-factor	0.1818
Rwork	0.179
R-free	0.23759
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.711
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.420	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.077	0.433
Rmeas	0.083	0.466
Rpim	0.031	0.171
Total number of observations	83327	12381
Number of reflections	11742	1685
<I/σ(I)>	21.2	4.9
Completeness [%]	99.9
Redundancy	7.1	7.3
CC(1/2)	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	PEG 3350, Sodium acetate tri-hydrate