1ZBW

Crystal structure of the complex formed between signalling protein from goat mammary gland (SPG-40) and a tripeptide Trp-Pro-Trp at 2.8A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.829825mM Tris HCl, 50mM NaCl, 19% ethanol, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Crystal Properties
Matthews coefficientSolvent content
2.856

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.037α = 90
b = 66.28β = 90
c = 107.915γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMARRESEARCHMIRROR2004-10-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU3001.5418

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
12.856980.1368114001137336
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)
12.82.851000.532.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1syt2.856113731083453997.660.1880.187910.187090.20391RANDOM32.593
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]
-1.180.820.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg18.872
r_scangle_it6.193
r_scbond_it3.707
r_mcangle_it2.884
r_dihedral_angle_1_deg1.845
r_angle_refined_deg1.658
r_angle_other_deg1.538
r_mcbond_it1.536
r_nbtor_other0.905
r_symmetry_vdw_other0.28
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg18.872
r_scangle_it6.193
r_scbond_it3.707
r_mcangle_it2.884
r_dihedral_angle_1_deg1.845
r_angle_refined_deg1.658
r_angle_other_deg1.538
r_mcbond_it1.536
r_nbtor_other0.905
r_symmetry_vdw_other0.28
r_nbd_refined0.264
r_nbd_other0.255
r_chiral_restr0.225
r_symmetry_vdw_refined0.173
r_symmetry_hbond_refined0.167
r_xyhbond_nbd_refined0.153
r_xyhbond_nbd_other0.098
r_bond_refined_d0.016
r_gen_planes_refined0.007
r_gen_planes_other0.005
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2913
Nucleic Acid Atoms
Solvent Atoms83
Heterogen Atoms28

Software

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