7Q34

Crystal structure of the multidrug binding transcriptional regulator LmrR in complex squaraine dye

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.48459
Spacegroup name	P 21 21 21
Unit cell lengths	44.658, 68.019, 200.858
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.510 - 2.600
R-factor	0.2445
Rwork	0.241
R-free	0.31670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8b
RMSD bond length	0.010
RMSD bond angle	1.819
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.429	66.953	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.093	2.667
Rmeas	0.159	0.104	2.863
Rpim	0.047	0.031	0.834
Total number of observations	226610	7715	32592
Number of reflections	19703	736	2807
<I/σ(I)>	9.4	21.3	1.3
Completeness [%]	100.0	99.8	100
Redundancy	11.5	10.5	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	100 mM Hepes, pH 7.5, 5 mM NiCl2, 5 mM MgCl2, 5 mM CdCl2, 12% PEG 3350