2WUL | pdb_00002wul

CRYSTAL STRUCTURE OF THE HUMAN GLUTAREDOXIN 5 WITH BOUND GLUTATHIONE IN AN FES CLUSTER


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2E7PPDB ENTRY 2E7P

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.550% PEG300, 0.2 M MGCL2, 0.1 M CACODYLATE PH 6.5, 0.01 M SPERMINE TETRAHYDROCHLORIDE
Crystal Properties
Matthews coefficientSolvent content
2.6653.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.995α = 90
b = 68.995β = 90
c = 229.331γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2007-12-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.979, 0.9794SLSX10SA

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
12.469.051000.199.26.922752239.8
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)
12.42.531000.9626.2

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUTPDB ENTRY 2E7P2.466.0721497114699.990.202160.199660.210.250790.26RANDOM15.087
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]
1.091.09-2.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.999
r_dihedral_angle_4_deg18.35
r_dihedral_angle_3_deg14.453
r_dihedral_angle_1_deg5.424
r_scbond_it3.346
r_mcangle_it2.834
r_mcbond_it1.753
r_angle_refined_deg1.306
r_scangle_it0.369
r_chiral_restr0.074
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.999
r_dihedral_angle_4_deg18.35
r_dihedral_angle_3_deg14.453
r_dihedral_angle_1_deg5.424
r_scbond_it3.346
r_mcangle_it2.834
r_mcbond_it1.753
r_angle_refined_deg1.306
r_scangle_it0.369
r_chiral_restr0.074
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3337
Nucleic Acid Atoms
Solvent Atoms93
Heterogen Atoms99

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHELXphasing
SHARPphasing
REFMACrefinement