6SF5

Mn-containing form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	57.060, 80.602, 158.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.820 - 1.900
R-factor	0.176
Rwork	0.175
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sf4
RMSD bond length	0.010
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.600	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.062	1.137
Rpim	0.028	0.658
Number of reflections	17348	3670
<I/σ(I)>	13.5	1.2
Completeness [%]	99.9	99.5
Redundancy	6.5
CC(1/2)	0.999	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein at 7.5 mg/ml in 50 mM Tris-HCl pH 7.8, 300 mM NaCl, 10% glycerol, 20 mM MgCl2, 2 mM tris(2-carboxyethyl)phosphine (TCEP) and 10 mM MnCl2. 200+200 nl sitting drops. Precipitant 0.1 M Bis-Tris pH 5.5, 25% w/v polyethylene glycol 3350.