5CI1

Ribonucleotide reductase Y122 2,3-F2Y variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 61 2 2
Unit cell lengths	90.589, 90.589, 209.468
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.999 - 1.950
R-factor	0.1558
Rwork	0.154
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2alx
RMSD bond length	0.014
RMSD bond angle	1.327
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge		0.786
Number of reflections	36925
<I/σ(I)>	10.72	2.02
Completeness [%]	97.3	98.9
Redundancy	5.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	1.1 M (NH4)2SO4, 0.9-1.2 M KCl, and 0.1 M Tris pH 8.0; 1:1 protein to precipitant; crystals grow over 1-3 days