1S4Y

Crystal structure of the activin/actrIIb extracellular domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.7277PEG 3350, magnesium chloride, bis tris, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.653.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.29α = 90
b = 120.627β = 90
c = 43.55γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-05-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.0332ALS8.2.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.31000.04719028
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.3894.40.213

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.370.71181011810198891.580.210210.206110.28615RANDOM30.082
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]
-0.72-0.250.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg9.264
r_scangle_it5.037
r_scbond_it3.378
r_angle_refined_deg2.385
r_mcangle_it2.086
r_mcbond_it1.17
r_angle_other_deg1.109
r_symmetry_hbond_refined0.378
r_symmetry_vdw_other0.274
r_symmetry_vdw_refined0.261
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg9.264
r_scangle_it5.037
r_scbond_it3.378
r_angle_refined_deg2.385
r_mcangle_it2.086
r_mcbond_it1.17
r_angle_other_deg1.109
r_symmetry_hbond_refined0.378
r_symmetry_vdw_other0.274
r_symmetry_vdw_refined0.261
r_nbd_other0.254
r_xyhbond_nbd_refined0.252
r_nbd_refined0.219
r_chiral_restr0.133
r_nbtor_other0.103
r_bond_refined_d0.031
r_gen_planes_refined0.01
r_bond_other_d0.006
r_gen_planes_other0.006
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3102
Nucleic Acid Atoms
Solvent Atoms177
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
EPMRphasing