5Z3S

Crystal structure of butanol modified signaling protein from buffalo (SPB-40) at 1.65 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829835mM Tris-HCl, 25mM NaCl, 20% ethanol, pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.754.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.142α = 90
b = 66.553β = 90
c = 106.005γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRROR2014-11-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.97ESRFBM14

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
11.6556.371000.0525.85.452856
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)
11.651.691000.3095.85.2

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT5YAR1.6556.3750253254399.20.16690.164950.20582RANDOM28.446
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]
0.26-0.40.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.2
r_dihedral_angle_4_deg21.58
r_dihedral_angle_3_deg14.128
r_long_range_B_refined7.686
r_long_range_B_other7.686
r_dihedral_angle_1_deg6.32
r_scangle_other6.023
r_scbond_it4.063
r_scbond_other4.061
r_mcangle_other3.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.2
r_dihedral_angle_4_deg21.58
r_dihedral_angle_3_deg14.128
r_long_range_B_refined7.686
r_long_range_B_other7.686
r_dihedral_angle_1_deg6.32
r_scangle_other6.023
r_scbond_it4.063
r_scbond_other4.061
r_mcangle_other3.85
r_mcangle_it3.843
r_mcbond_it2.909
r_mcbond_other2.909
r_angle_refined_deg2.34
r_angle_other_deg1.203
r_chiral_restr0.153
r_bond_refined_d0.026
r_gen_planes_refined0.012
r_bond_other_d0.002
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2874
Nucleic Acid Atoms
Solvent Atoms394
Heterogen Atoms27

Software

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