4M91

crystal structure of hN33/Tusc3-peptide 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.50.2 M KSCN, 10.5% PEG 8K, 10% PEG 1K in 100 mM cacodylic acid-NaOH, pH 6.5, VAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
1.9436.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.769α = 90
b = 62.235β = 90
c = 64.551γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2010-03-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.000SLSX06SA

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
11.139.7796.20.05218.29.1683616576322

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 REPLACEMENTTHROUGHOUTpdb entry 4M8G1.133.8860538252495.90.13780.136880.16023RANDOM14.656
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]
-0.220.140.08
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free30.906
r_dihedral_angle_2_deg29.405
r_dihedral_angle_4_deg12.834
r_dihedral_angle_3_deg11.74
r_sphericity_bonded8.685
r_dihedral_angle_1_deg6.232
r_rigid_bond_restr5.514
r_long_range_B_refined3.485
r_long_range_B_other3.014
r_scangle_other2.817
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free30.906
r_dihedral_angle_2_deg29.405
r_dihedral_angle_4_deg12.834
r_dihedral_angle_3_deg11.74
r_sphericity_bonded8.685
r_dihedral_angle_1_deg6.232
r_rigid_bond_restr5.514
r_long_range_B_refined3.485
r_long_range_B_other3.014
r_scangle_other2.817
r_scbond_other2.488
r_scbond_it2.387
r_mcangle_other2.143
r_mcangle_it1.971
r_mcbond_it1.796
r_mcbond_other1.795
r_angle_refined_deg1.594
r_angle_other_deg1.263
r_chiral_restr0.091
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_gen_planes_other0.005
r_bond_other_d0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1309
Nucleic Acid Atoms
Solvent Atoms194
Heterogen Atoms

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
XDSdata reduction
SCALAdata scaling