9TCD

XFEL structure of oxidised Ribonucleotide reductase R2a Y122F mutant from E. coli, hexagonal P6122 form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	297
Detector technology	CCD
Collection date	2021-07-12
Detector	RAYONIX MX340-HS
Wavelength(s)	1.304826
Spacegroup name	P 61 2 2
Unit cell lengths	93.508, 93.508, 203.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.780 - 2.700
R-factor	0.2237
Rwork	0.220
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.618
Data reduction software	cctbx.xfel
Data scaling software	cxi.merge
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.780	2.790
High resolution limit [Å]	2.700	2.700
Number of reflections	14829	137
<I/σ(I)>	20.59	2.27
Completeness [%]	97.9
Redundancy	1011.86
CC(1/2)	0.990	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		297	4M Sodium Formate