9GKT

Crystal structure of artificial enzyme LmrR_pAF variant RGN

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	2021-10-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 2 21
Unit cell lengths	38.530, 49.956, 125.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.430 - 2.450
R-factor	0.2184
Rwork	0.215
R-free	0.28580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.730	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.121	1.005
Rmeas	0.137	1.139
Rpim	0.063	0.525
Total number of observations	40148	4383
Number of reflections	9401	1029
<I/σ(I)>	8.9	1.5
Completeness [%]	99.2
Redundancy	4.3	4.3
CC(1/2)	0.997	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	protein solution: 7-8 mg/ml in 20 mM Tris-HCl, pH 8.0, 280 mM NaCl and 1 mM EDTA, crystallization solution: 25% PEG 1500 in 0.1 M sodium propionate, sodium cacodylate trihydrate, Bis-Tris propane (PCTP) buffer, pH 7-8