2VNS

Crystal Structure of the Membrane Proximal Oxidoreductase Domain of Human Steap3, the Dominant Ferric Reductase of the Erythroid Transferrin Cycle


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.60.01M FECL3, 40-100MM NA3.CITRATE AND 4% V/V JEFFAMINE M600 PH5.6
Crystal Properties
Matthews coefficientSolvent content
2.3247.01

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.686α = 90
b = 66.812β = 90
c = 143.366γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHFLAT COLLIMATING MIRROR, DOUBLE CRYSTAL MONOCHROMATOR, TOROID FOCUSING MIRROR2007-03-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-21.07149, 0.82654, 1.07199, 1.00545, 1.1271SSRLBL9-2

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
11.985096.80.0516.13.8253005
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)
11.982.0598.30.243.33.7

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 DIFFRACTIONMIRASTHROUGHOUTNONE25023241126896.90.2050.2030.244RANDOM19.24
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]
1.84-1.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.356
r_dihedral_angle_1_deg29.107
r_dihedral_angle_4_deg20.076
r_dihedral_angle_3_deg14.111
r_scangle_it3.86
r_scbond_it2.631
r_mcangle_it2.417
r_mcbond_it2.057
r_angle_refined_deg1.5
r_angle_other_deg1.406
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.356
r_dihedral_angle_1_deg29.107
r_dihedral_angle_4_deg20.076
r_dihedral_angle_3_deg14.111
r_scangle_it3.86
r_scbond_it2.631
r_mcangle_it2.417
r_mcbond_it2.057
r_angle_refined_deg1.5
r_angle_other_deg1.406
r_symmetry_hbond_refined0.534
r_symmetry_vdw_refined0.381
r_symmetry_vdw_other0.322
r_xyhbond_nbd_refined0.233
r_nbd_refined0.222
r_nbd_other0.213
r_chiral_restr0.196
r_nbtor_refined0.175
r_nbtor_other0.082
r_bond_refined_d0.012
r_gen_planes_refined0.006
r_gen_planes_other0.003
r_bond_other_d0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms2724
Nucleic Acid Atoms
Solvent Atoms136
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
HKLdata reduction
SCALEPACKdata scaling
SOLVEphasing