9F8N

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)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	2022-02-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	54.016, 68.849, 54.170
Unit cell angles	90.00, 100.72, 90.00

Refinement procedure

Resolution	42.030 - 1.320
R-factor	0.1366
Rwork	0.135
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.072
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (v0.7.7)
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.030	1.390
High resolution limit [Å]	1.320	1.320
Rmerge	0.040	0.455
Rmeas	0.043	0.500
Rpim	0.017	0.203
Total number of observations	601099	73865
Number of reflections	90832	12735
<I/σ(I)>	20.5	2.9
Completeness [%]	98.5
Redundancy	6.6	5.8
CC(1/2)	0.999	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	16.7% (w/v) PEG 3350, 0.1 M MES pH 6.48, 6.67% (v/v) glycerol