2XJL

Monomeric Human Cu,Zn Superoxide dismutase without Cu ligands


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherMONOMERIC CU,ZN SOD1

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1525% PEG 6000, 0.1M SODIUM ACETATE (PH 5.0), 0.01M ZNCL2
Crystal Properties
Matthews coefficientSolvent content
2.2144.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.76α = 90
b = 49.22β = 90
c = 80.46γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-5MAX III911-5

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.554099.40.0817.68.32057414.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.551.5998.60.623.35.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTMONOMERIC CU,ZN SOD11.554019519105599.350.156880.155510.183RANDOM13.056
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]
-0.280.97-0.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.599
r_dihedral_angle_4_deg14.931
r_dihedral_angle_3_deg13.273
r_dihedral_angle_1_deg6.001
r_scangle_it3.736
r_scbond_it2.455
r_angle_other_deg1.943
r_mcangle_it1.674
r_angle_refined_deg1.258
r_mcbond_it0.991
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1099
Nucleic Acid Atoms
Solvent Atoms145
Heterogen Atoms17

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing