9H9X

Crystal structure of metal-free LmrR_V15Bpy in a closed state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	47.802, 48.282, 91.632
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 2.120
R-factor	0.2431
Rwork	0.240
R-free	0.30970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.469
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.800	2.180
High resolution limit [Å]	2.120	2.120
Rmerge	0.097	2.228
Rmeas	0.102	2.353
Rpim	0.030	0.739
Total number of observations	138861	9524
Number of reflections	12526	976
<I/σ(I)>	13.5	1.1
Completeness [%]	99.5
Redundancy	11.1	9.8
CC(1/2)	0.999	0.459

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	294	MES, sodium sulfate, PEG 3350