7Z3E

XFEL structure of Class Ib ribonucleotide reductase dimanganese(II) NrdF in complex with hydroquinone NrdI from Bacillus cereus

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]	300
Detector technology	CCD
Collection date	2018-12-12
Detector	RAYONIX MX340-HS
Wavelength(s)	1.300734
Spacegroup name	C 2 2 21
Unit cell lengths	61.237, 125.795, 144.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.910 - 2.000
R-factor	0.1532
Rwork	0.152
R-free	0.18370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bmo
Data reduction software	cctbx.xfel
Data scaling software	cctbx.xfel.merge
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.470	2.034
High resolution limit [Å]	2.000	2.000
Number of reflections	38188	1880
<I/σ(I)>	3.28	0.791
Completeness [%]	99.9	100
Redundancy	59.92	26.46
CC(1/2)	0.988	0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5	293	0.1 M MnCl2, 0.1 M sodium acetate 5.0, 5% PEG 6000