8QDH

Engineered LmrR carrying a cyclic boronate ester formed between Tris and p-boronophenylalanine at position 89

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	2023-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	44.714, 53.691, 98.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.190 - 1.720
R-factor	0.2083
Rwork	0.205
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.475
Data reduction software	XDS (20220110)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.20rc1_4395: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.082	2.034
Rmeas	0.086	2.116
Rpim	0.024	0.576
Total number of observations	329575	17356
Number of reflections	25538	1311
<I/σ(I)>	14.8	1.1
Completeness [%]	98.2
Redundancy	12.9	13.2
CC(1/2)	0.999	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Protein was concentrated to 6.5 mg/ml in 20 mM Tris-HCl, pH 8.0, 280 mM NaCl and 1 mM EDTA. Reservoir solution contained 0.2 M NaCl, 20% PEG 6000 in 0.1 M MES, pH 6.0. Crystal was cryo-protected by addition of 25% glycerol.