4V3J

Structural and functional characterization of a novel monotreme- specific protein from the milk of the platypus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.65281PROTEIN WAS 4.7 MG/ML AND SET UP IN 200 PLUS 200 NL DROPS AT 8C WITH: 48 MM NACL, 28.3% PEG 8K, 10% MALONATE-IMIDAZOLE-BORATE BUFFER AT PH 8.65.
Crystal Properties
Matthews coefficientSolvent content
2.4750.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.351α = 90
b = 73.008β = 90.05
c = 56.732γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADXV2013-10-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX2Australian SynchrotronMX2

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
11.9746.299.10.0822.211.226295
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)
11.972.0897.80.742.77.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.9757.2724961132898.870.174010.171960.21148RANDOM37.666
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]
-0.29-0.24-1.041.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.343
r_dihedral_angle_3_deg14.634
r_dihedral_angle_4_deg14.293
r_dihedral_angle_1_deg5.026
r_mcangle_it4.833
r_scbond_it4.501
r_mcbond_it3.902
r_mcbond_other3.874
r_angle_refined_deg1.576
r_angle_other_deg0.881
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.343
r_dihedral_angle_3_deg14.634
r_dihedral_angle_4_deg14.293
r_dihedral_angle_1_deg5.026
r_mcangle_it4.833
r_scbond_it4.501
r_mcbond_it3.902
r_mcbond_other3.874
r_angle_refined_deg1.576
r_angle_other_deg0.881
r_chiral_restr0.103
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.005
r_gen_planes_other0.001
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms2721
Nucleic Acid Atoms
Solvent Atoms139
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing