1YZ5

The crystal structure of 14-3-3-sigma at 2.8 angstrom resolution


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1QJBPDB ENTRY: 1QJB

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP927840% PEG 4000, 0.6M ammonium sulfate, 0.1M Tris/HCl, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.652.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.65α = 90
b = 80.85β = 90
c = 99.13γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDMARRESEARCHmirror2004-06-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW61.05MPG/DESY, HAMBURGBW6

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.663.2596205341976622
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.72.898.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUTPDB ENTRY: 1QJB2.8302139741385674899.150.220.222930.219330.29158RANDOM37.656
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]
1.51-2.280.77
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.116
r_dihedral_angle_4_deg24.146
r_dihedral_angle_3_deg19.759
r_dihedral_angle_1_deg6.63
r_angle_refined_deg1.232
r_scangle_it1.225
r_mcangle_it0.855
r_angle_other_deg0.806
r_scbond_it0.731
r_mcbond_it0.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.116
r_dihedral_angle_4_deg24.146
r_dihedral_angle_3_deg19.759
r_dihedral_angle_1_deg6.63
r_angle_refined_deg1.232
r_scangle_it1.225
r_mcangle_it0.855
r_angle_other_deg0.806
r_scbond_it0.731
r_mcbond_it0.48
r_symmetry_vdw_other0.277
r_symmetry_hbond_refined0.263
r_nbd_refined0.25
r_xyhbond_nbd_refined0.22
r_nbtor_refined0.187
r_symmetry_vdw_refined0.186
r_nbd_other0.182
r_nbtor_other0.091
r_chiral_restr0.066
r_mcbond_other0.049
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3442
Nucleic Acid Atoms
Solvent Atoms72
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
XDSdata scaling
MOLREPphasing