9F8H

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with Raloxifene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9724
Spacegroup name	P 1 21 1
Unit cell lengths	54.039, 69.099, 54.217
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	53.210 - 1.470
R-factor	0.1354
Rwork	0.134
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.323
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (v0.7.15)
Phasing software	PHASER (v2.8.3)
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.210	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.065	0.955
Rmeas	0.075	1.098
Rpim	0.036	0.532
Number of reflections	66463	3287
<I/σ(I)>	11.1	2.2
Completeness [%]	99.5	99.6
Redundancy	4	4.1
CC(1/2)	0.998	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		285	17% (w/v) PEG 3350, 0.1 M Bis-TRIS pH 6.6, 0.2 M ammonium acetate