9YU2

Crystal structure of evolved dirhodium artificial metalloenzyme 6A from Pfu POP for selective NH insertion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-19
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	111.517, 67.879, 187.468
Unit cell angles	90.00, 105.49, 90.00

Refinement procedure

Resolution	57.390 - 1.960
R-factor	0.2254
Rwork	0.222
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.870
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]	57.390	2.190
High resolution limit [Å]	1.960	1.960
Rmeas	0.145	0.744
Rpim	0.083	0.472
Number of reflections	54039	2702
<I/σ(I)>	6.9	1.6
Completeness [%]	92.0	90
Redundancy	2.7	2.2
CC(1/2)	0.993	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5 and 1.4 M Sodium Citrate