1M6G

Structural Characterisation of the Holliday Junction TCGGTACCGA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7290cacodylate, strontium chloride, MPD, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.1943.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.302α = 90
b = 25.034β = 110.04
c = 36.778γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2002-05-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X110.811EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.64934.5030.29570.0825.41670318.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.6521.6950.3320.1484.7408

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT1.65234.503662131697.640.21850.21480.214860.29566RANDOM18.9
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]
-1.67-0.352.32-0.9
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free4.62
r_sphericity_bonded3.435
r_scangle_it3.308
r_angle_refined_deg2.868
r_scbond_it2.54
r_angle_other_deg1.714
r_rigid_bond_restr1.713
r_symmetry_vdw_other0.339
r_nbd_other0.213
r_xyhbond_nbd_refined0.163
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free4.62
r_sphericity_bonded3.435
r_scangle_it3.308
r_angle_refined_deg2.868
r_scbond_it2.54
r_angle_other_deg1.714
r_rigid_bond_restr1.713
r_symmetry_vdw_other0.339
r_nbd_other0.213
r_xyhbond_nbd_refined0.163
r_nbd_refined0.147
r_symmetry_hbond_refined0.123
r_nbtor_other0.109
r_chiral_restr0.096
r_symmetry_vdw_refined0.048
r_gen_planes_refined0.019
r_bond_refined_d0.017
r_bond_other_d0.002
r_gen_planes_other0.001
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_mcbond_it
r_mcangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms
Nucleic Acid Atoms404
Solvent Atoms107
Heterogen Atoms5

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling
XTALVIEWrefinement
MOSFLMdata reduction
CCP4data scaling