6DO0

Crystal structure of the multidrug binding transcriptional regulator LmrR in complex with Rhodium Bis-diphosphine Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95
Spacegroup name	C 1 2 1
Unit cell lengths	101.645, 35.569, 71.259
Unit cell angles	90.00, 96.51, 90.00

Refinement procedure

Resolution	39.068 - 2.798
R-factor	0.2366
Rwork	0.231
R-free	0.32270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8b
RMSD bond length	0.011
RMSD bond angle	1.752
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.070	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.056	0.359
Rpim	0.034	0.212
Number of reflections	6343	922
<I/σ(I)>	12.9	2.2
Completeness [%]	98.3	97.7
Redundancy	3.7	3.7
CC(1/2)	0.982	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	0.2 M Ammonium acetate in 0.1 M Sodium citrate (pH 6.5), 22% w/v PEG 4000, and 1 mM sodium dithionite