X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2C0CPDB ENTRY 2C0C

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125% 1,2 PROPANDIOL, 10% GLYCEROL, 0.1M NA/K-PO4 PH 6.2
Crystal Properties
Matthews coefficientSolvent content
2.2645.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.834α = 94.61
b = 51.572β = 91.54
c = 75.716γ = 101.72
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEOSMICMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
11.928.5950.088.34544432
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)
11.92.01900.461.84

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 2C0C1.975.3847367256891.70.1680.1650.214RANDOM11.56
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]
-1.57-1.550.032.50.22-1.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.61
r_dihedral_angle_4_deg16.698
r_dihedral_angle_3_deg13.023
r_scangle_it6.056
r_dihedral_angle_1_deg5.917
r_scbond_it4.588
r_mcangle_it2.728
r_mcbond_it1.94
r_angle_refined_deg1.516
r_angle_other_deg0.935
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.61
r_dihedral_angle_4_deg16.698
r_dihedral_angle_3_deg13.023
r_scangle_it6.056
r_dihedral_angle_1_deg5.917
r_scbond_it4.588
r_mcangle_it2.728
r_mcbond_it1.94
r_angle_refined_deg1.516
r_angle_other_deg0.935
r_mcbond_other0.792
r_chiral_restr0.086
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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_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 Atoms4985
Nucleic Acid Atoms
Solvent Atoms393
Heterogen Atoms291

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing