9H87

Crystal structure of LmrR variant V15aY with Val15 replaced by 3-aminotyrosine

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	2023-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 32 1 2
Unit cell lengths	70.714, 70.714, 59.838
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.840 - 2.150
R-factor	0.22357
Rwork	0.221
R-free	0.26819
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.985
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.260	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.050	1.854
Rmeas	0.053	1.951
Rpim	0.016	0.603
Total number of observations	96934	7881
Number of reflections	9471	765
<I/σ(I)>	17.4	1
Completeness [%]	100.0
Redundancy	10.2	10.3
CC(1/2)	1.000	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	The protein solution contained 16 mg/ml protein in 20 mM HEPES, 280 mM NaCl, pH 7.0. The reservoir solution contained 0.2 M KSCN, 0.1 M Bis-Tris propane, pH 6.5, 20% (w/v) PEG 3350