6R1L

Crystal structure of LmrR with bound copper phenanthroline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 43 21 2
Unit cell lengths	34.851, 34.851, 177.469
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.198 - 2.095
R-factor	0.2063
Rwork	0.201
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f8c
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.14rc1_3161)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.850	34.850	2.160
High resolution limit [Å]	2.090	8.890	2.090
Rmerge	0.092	0.050	0.932
Rmeas	0.097	0.054	0.984
Rpim	0.032	0.019	0.312
Number of reflections	7167	135	556
<I/σ(I)>	14.8
Completeness [%]	99.8	99.7	98.3
Redundancy	9.2	6.7	9.4
CC(1/2)	0.998	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100 mM cacodylate, 300 mM sodium acetate, 25% PEG 200 MME, 5 mM Cu-phenanthroline