7L1I

Crystal structure of the MarR family transcriptional regulator from Acineotobacter baumannii bound to Indole 3 acetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 61 2 2
Unit cell lengths	72.672, 72.672, 125.125
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.360 - 2.350
R-factor	0.216
Rwork	0.214
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kua
RMSD bond length	0.013
RMSD bond angle	1.787
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.101	0.083	0.734
Rmeas	0.105	0.086	0.810
Rpim	0.026	0.022	0.333
Total number of observations	121829
Number of reflections	8439	528	321
<I/σ(I)>	7.1
Completeness [%]	96.8	100	77.5
Redundancy	14.4	14.5	5.1
CC(1/2)		0.996	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M CHES: NaOH, pH 9.5, 30 % (w/v) PEG 3000