9WI1

Crystal structure of LmrR with a covalent secondary amine bound 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	2024-02-28
Detector	Bruker PHOTON II
Wavelength(s)	1.54178
Spacegroup name	P 32 1 2
Unit cell lengths	71.210, 71.210, 60.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.180 - 2.950
R-factor	0.21829
Rwork	0.216
R-free	0.26593
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.180	3.130
High resolution limit [Å]	2.950	2.950
Rmerge	0.182	1.044
Number of reflections	3794	612
<I/σ(I)>	11.2
Completeness [%]	99.9	99.9
Redundancy	8.5
CC(1/2)	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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