9GKS

Crystal structure of artificial enzyme LmrR_pAF variant RMH in crystal form 2

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	C 1 2 1
Unit cell lengths	104.927, 35.303, 68.180
Unit cell angles	90.00, 97.27, 90.00

Refinement procedure

Resolution	52.040 - 2.240
R-factor	0.2302
Rwork	0.227
R-free	0.29450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.369
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20rc1_4395)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.040	2.310
High resolution limit [Å]	2.240	2.240
Rmerge	0.042	0.570
Rmeas	0.051	0.702
Rpim	0.029	0.403
Total number of observations	34336	2720
Number of reflections	11930	959
<I/σ(I)>	9.9	1
Completeness [%]	97.7
Redundancy	2.9	2.8
CC(1/2)	0.999	0.467

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