9F8Q

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](2-hydroxyphenyl)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	2022-02-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	53.968, 68.802, 54.059
Unit cell angles	90.00, 101.03, 90.00

Refinement procedure

Resolution	53.060 - 1.340
R-factor	0.1298
Rwork	0.129
R-free	0.15150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.024
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]	53.060	1.410
High resolution limit [Å]	1.340	1.340
Rmerge	0.068	0.450
Rmeas	0.073	0.489
Rpim	0.027	0.190
Total number of observations	594834	80631
Number of reflections	86990	12620
<I/σ(I)>	11.9	2.6
Completeness [%]	99.0
Redundancy	6.8	6.4
CC(1/2)	0.998	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	23.3% (w/v) PEG 4000, 0.1 M Bis-TRIS pH 6.93, 8.33% glycerol