X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2O06PDB entry 2O06

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.530012% PEG 20000, 0.1 M MES pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 300K
Crystal Properties
Matthews coefficientSolvent content
2.5451.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.385α = 94.23
b = 74.032β = 92.88
c = 143.226γ = 107.07
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKUvar2006-07-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+ DW1.54178

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.955094.3115647115647

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 2O061.9540.56109886109886575893.960.20070.20070.197760.25744RANDOM22.798
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]
-0.85-0.55-0.13-1.33-0.141.81
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.925
r_dihedral_angle_4_deg17.33
r_dihedral_angle_3_deg15.512
r_dihedral_angle_1_deg6.964
r_scangle_it3.819
r_scbond_it2.587
r_mcangle_it1.699
r_angle_refined_deg1.667
r_mcbond_it1.09
r_nbtor_refined0.308
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.925
r_dihedral_angle_4_deg17.33
r_dihedral_angle_3_deg15.512
r_dihedral_angle_1_deg6.964
r_scangle_it3.819
r_scbond_it2.587
r_mcangle_it1.699
r_angle_refined_deg1.667
r_mcbond_it1.09
r_nbtor_refined0.308
r_symmetry_hbond_refined0.265
r_symmetry_vdw_refined0.247
r_nbd_refined0.21
r_xyhbond_nbd_refined0.183
r_chiral_restr0.117
r_bond_refined_d0.017
r_gen_planes_refined0.007
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10956
Nucleic Acid Atoms
Solvent Atoms1164
Heterogen Atoms120

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing