9F8K

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-isopropylphenyl)methanone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	71.363, 79.303, 64.064
Unit cell angles	90.00, 98.41, 90.00

Refinement procedure

Resolution	42.900 - 1.570
R-factor	0.1538
Rwork	0.153
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.945
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (v0.7.9)
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.730	1.590
High resolution limit [Å]	1.570	1.570
Rmerge	0.053	0.490
Rmeas	0.060	0.571
Rpim	0.028	0.287
Total number of observations	209361
Number of reflections	48015	6632
<I/σ(I)>	12.8	2.2
Completeness [%]	96.9
Redundancy	4.4	3.5
CC(1/2)	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% (w/v) PEG 3350, 0.1 M Bis-TRIS pH 6.37, 0.122 M ammonium acetate