X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3B6IPDB entry 3B6I

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.829315-35 % Polyethylene Glycol, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
4.6773.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.239α = 90
b = 94.239β = 90
c = 175.554γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateosmic mirrors2007-05-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.54180

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
11.955099.50.116.25.9593585906122
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)
11.952.0597.30.581.85.259358

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)Number Reflections (All)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 3B6I1.9936.7225935851052274397.390.173670.171850.20783RANDOM32.403
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]
0.560.56-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.986
r_dihedral_angle_4_deg16.661
r_dihedral_angle_3_deg15.126
r_dihedral_angle_1_deg6.06
r_scangle_it3.981
r_scbond_it2.531
r_angle_refined_deg1.686
r_mcangle_it1.46
r_mcbond_it0.91
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.986
r_dihedral_angle_4_deg16.661
r_dihedral_angle_3_deg15.126
r_dihedral_angle_1_deg6.06
r_scangle_it3.981
r_scbond_it2.531
r_angle_refined_deg1.686
r_mcangle_it1.46
r_mcbond_it0.91
r_nbtor_refined0.304
r_symmetry_hbond_refined0.262
r_nbd_refined0.215
r_symmetry_vdw_refined0.204
r_xyhbond_nbd_refined0.186
r_chiral_restr0.106
r_bond_refined_d0.017
r_gen_planes_refined0.009
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2916
Nucleic Acid Atoms
Solvent Atoms407
Heterogen Atoms147

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing