X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1JT6PDB entry 1jt6

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.62731:1 10mg/ml protein with 2.3M Ammonium sulfate with 100mM Sodium Acetate pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 273K
Crystal Properties
Matthews coefficientSolvent content
3.7867.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 171.601α = 90
b = 171.601β = 90
c = 94.329γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDNOIR-1Rosenbaum-Rock monochromator 1: high-resolution double-crystal sagittal focusing, Rosenbaum-Rock monochromator 2: double crystal, Rosenbaum-Rock vertical focusing mirror2005-01-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 4.2.21.0ALS4.2.2

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
12.94499.80.0715.97.531749316491.5
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)
2.931000.5271.583118

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)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 1jt62.943.981.53017630083159799.690.249570.249570.247210.29348RANDOM65.166
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]
-0.08-0.080.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.76
r_dihedral_angle_3_deg15.368
r_dihedral_angle_4_deg12.102
r_dihedral_angle_1_deg4.909
r_scangle_it1.741
r_mcangle_it1.599
r_scbond_it1.1
r_angle_refined_deg0.881
r_mcbond_it0.855
r_angle_other_deg0.787
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.76
r_dihedral_angle_3_deg15.368
r_dihedral_angle_4_deg12.102
r_dihedral_angle_1_deg4.909
r_scangle_it1.741
r_mcangle_it1.599
r_scbond_it1.1
r_angle_refined_deg0.881
r_mcbond_it0.855
r_angle_other_deg0.787
r_nbd_refined0.215
r_nbtor_refined0.191
r_symmetry_vdw_other0.175
r_symmetry_vdw_refined0.17
r_nbd_other0.159
r_symmetry_hbond_refined0.144
r_xyhbond_nbd_refined0.121
r_nbtor_other0.083
r_mcbond_other0.057
r_chiral_restr0.051
r_bond_refined_d0.007
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5841
Nucleic Acid Atoms
Solvent Atoms30
Heterogen Atoms159

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
d*TREKdata reduction
d*TREKdata scaling
MOLREPphasing