7QEK

Structure of the ligand binding domain of the antibiotic biosynthesis regulator AdmX from the rhizobacterium Serratia plymuthica A153 bound to the auxin indole-3-piruvic acid (IPA).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-22
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	53.213, 76.036, 94.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.260 - 2.250
R-factor	0.2099
Rwork	0.207
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qej
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.130	94.130	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.058	0.015	0.973
Rmeas	0.066	0.017	1.100
Rpim	0.031	0.008	0.504
Total number of observations	83219	1246	7921
Number of reflections	18502	340	1696
<I/σ(I)>	14.5	55.7	1.5
Completeness [%]	98.8	97.5	99.5
Redundancy	4.5	3.7	4.7
CC(1/2)	0.999	1.000	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	8	293	Tris-HCl 0.1M pH 8.0, PEG 8000 30%