9F8J

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (3-Bromophenyl)[6-hydroxy-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	2022-05-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	69.363, 69.088, 82.993
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	48.950 - 1.600
R-factor	0.1652
Rwork	0.164
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.066
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]	82.990	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.080	0.967
Rmeas	0.088	1.057
Rpim	0.034	0.419
Number of reflections	98772	4561
<I/σ(I)>	11.2	2.1
Completeness [%]	95.6	88.5
Redundancy	6.4	6.1
CC(1/2)	0.998	0.806

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