9GKR

Crystal structure of artificial enzyme LmrR_pAF variant RMH in crystal form 1

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	2021-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.87313
Spacegroup name	C 1 2 1
Unit cell lengths	107.026, 36.463, 69.116
Unit cell angles	90.00, 97.78, 90.00

Refinement procedure

Resolution	39.420 - 2.550
R-factor	0.2626
Rwork	0.259
R-free	0.32380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.790
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20rc1_4395)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.970	2.660
High resolution limit [Å]	2.550	2.550
Rmerge	0.137	1.750
Rmeas	0.152	1.924
Rpim	0.063	0.788
Total number of observations	50650	6308
Number of reflections	8855	1059
<I/σ(I)>	7.7	1
Completeness [%]	99.8
Redundancy	5.7	6
CC(1/2)	0.996	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Protein solution: 7-8 mg/ml in 20 mM Tris-HCl, pH 8.0, 280 mM NaCl and 1 mM EDTA. Crystallization solution: 10-13% PEG 2000 MME in 0.1 M Bis-Tris propane, pH 8.5