3N39

Ribonucleotide Reductase Dimanganese(II)-NrdF from Escherichia coli in Complex with NrdI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.6		20% PEG 3000, 0.1 M HEPES pH 7.6, 0.1 M lithium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.29

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 75.403	α = 90
b = 90.721	β = 90
c = 143.787	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	CCD	MARMOSAIC 225 mm CCD		2009-12-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.0781	APS	21-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.5	33.84

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3N37 and 1RLJ	2.5	33.84	31363	1595	90.54	0.237	0.235	0.273	RANDOM	58.999

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.12			-0.88		0.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.84
r_dihedral_angle_3_deg	14.323
r_dihedral_angle_4_deg	13.113
r_dihedral_angle_1_deg	4.146
r_angle_refined_deg	0.856
r_scangle_it	0.632
r_mcangle_it	0.376
r_scbond_it	0.363
r_mcbond_it	0.202
r_chiral_restr	0.059

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.84
r_dihedral_angle_3_deg	14.323
r_dihedral_angle_4_deg	13.113
r_dihedral_angle_1_deg	4.146
r_angle_refined_deg	0.856
r_scangle_it	0.632
r_mcangle_it	0.376
r_scbond_it	0.363
r_mcbond_it	0.202
r_chiral_restr	0.059
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6591
Nucleic Acid Atoms
Solvent Atoms	20
Heterogen Atoms	66

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.