9F8R

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (4-Chlorophenyl)[2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]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	2023-05-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0331
Spacegroup name	P 1 21 1
Unit cell lengths	69.933, 69.015, 83.350
Unit cell angles	90.00, 90.13, 90.00

Refinement procedure

Resolution	53.630 - 1.580
R-factor	0.1938
Rwork	0.193
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
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]	69.930	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.132	1.271
Rmeas	0.142	1.370
Rpim	0.053	0.505
Number of reflections	107445	5343
<I/σ(I)>	8	2.3
Completeness [%]	98.9	98.8
Redundancy	7	7.1
CC(1/2)	0.985	0.875

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