9F8L

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl](3-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	2022-05-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	82.995, 69.369, 69.182
Unit cell angles	90.00, 93.64, 90.00

Refinement procedure

Resolution	42.990 - 1.380
R-factor	0.1386
Rwork	0.137
R-free	0.16410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.172
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (v0.7.7)
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.180	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.047	0.686
Rmeas	0.051	0.741
Rpim	0.019	0.278
Number of reflections	79713	3936
<I/σ(I)>	16.5	2.1
Completeness [%]	99.1
Redundancy	6.9	6.9
CC(1/2)	0.999	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	15% (w/v) PEG monomethyl ether, 0.1 M MES pH 6.14, 0.122 M ammonium acetate, 5% (v/v) glycerol