9HA0

Crystal structure of Cu(II)-bound LmrR_V15Bpy variant BVS

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	2024-07-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	35.395, 54.313, 145.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.430 - 1.750
R-factor	0.1999
Rwork	0.198
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.550	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.085	2.758
Rmeas	0.089	2.868
Rpim	0.025	0.780
Total number of observations	377849	20638
Number of reflections	29303	1567
<I/σ(I)>	15.2	1
Completeness [%]	100.0
Redundancy	12.9	13.2
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	280	Copper nitrate, imidazole, PEG 8000