X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1WGTPDB ENTRY 1WGT

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1CRYSTALLIZATION BUFFER: 20 MM SODIUM ACETATE, 6 MM CACL2, 4 % ETHANOL RESERVOIR: 0.04 M POTASSIUM DIHYDROGEN PHOSPHATE, 16 % PEG 8000, 20 % GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
2.856

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.39α = 90
b = 91.51β = 82
c = 94.5γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-10-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SASLSX06SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.437.4893.50.0811.873.751372532
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)
11.41.4296.30.752.273.77

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 1WGT1.493.66130373687993.50.1820.1810.204RANDOM17.8
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]
0.020.120.41-0.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.06
r_dihedral_angle_3_deg12.001
r_dihedral_angle_4_deg6.783
r_dihedral_angle_1_deg5.408
r_scangle_it2.654
r_scbond_it2.344
r_mcangle_it1.261
r_angle_refined_deg1.175
r_mcbond_it0.926
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.06
r_dihedral_angle_3_deg12.001
r_dihedral_angle_4_deg6.783
r_dihedral_angle_1_deg5.408
r_scangle_it2.654
r_scbond_it2.344
r_mcangle_it1.261
r_angle_refined_deg1.175
r_mcbond_it0.926
r_nbtor_refined0.299
r_nbd_refined0.27
r_symmetry_vdw_refined0.211
r_symmetry_hbond_refined0.139
r_xyhbond_nbd_refined0.1
r_chiral_restr0.083
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4663
Nucleic Acid Atoms
Solvent Atoms623
Heterogen Atoms294

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
MOLREPphasing