9WI9

Crystal structure of engineered LmrR mutant with a covalent secondary amine cofactor link to Cystein on position 57

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-25
Detector	Bruker PHOTON II
Wavelength(s)	1.54184
Spacegroup name	P 32 1 2
Unit cell lengths	71.717, 71.717, 60.969
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.550 - 2.700
R-factor	0.22347
Rwork	0.221
R-free	0.26425
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.536
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.550	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.102	0.951
Rpim	0.049	0.500
Number of reflections	5066	671
<I/σ(I)>	17.7
Completeness [%]	100.0	100
Redundancy	9.9
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	0.1 M di-Ammonium phosphate, 0.1 M Tris-HCl, pH 8.5, 0.5 M di-Sodium phosphate and 0.5 M di-Potassium phosphate