9TCE

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

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)	1.303422
Spacegroup name	P 61 2 2
Unit cell lengths	93.512, 93.512, 202.392
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.780 - 2.700
R-factor	0.2417
Rwork	0.237
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.491
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	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	180630	1449
<I/σ(I)>	18.86	2.084
Completeness [%]	96.6
Redundancy	983.67
CC(1/2)	0.990	0.920

Crystallization Conditions

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