9F8O

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}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	2022-04-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	68.830, 69.629, 83.141
Unit cell angles	90.00, 90.12, 90.00

Refinement procedure

Resolution	53.070 - 1.570
R-factor	0.1647
Rwork	0.164
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.791
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]	68.830	1.590
High resolution limit [Å]	1.570	1.570
Rmerge	0.059	0.634
Rmeas	0.063	0.684
Rpim	0.024	0.254
Number of reflections	109154	5405
<I/σ(I)>	14	2.4
Completeness [%]	99.0	98.9
Redundancy	7	7
CC(1/2)	0.999	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18.3% (w/v) PEG 3350, 0.1 M Bis-TRIS pH 6.56, 0.133 M lithium acetate