1OH8 | pdb_00001oh8

THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN UNPAIRED THYMIDINE


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1E3MPDB ENTRY 1E3M

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1712-14 % PEG 6000, 150-300 MM NACL 25 MM HEPES PH 7-8, 10 MM MGCL2, 100-150 MICROM ADP
Crystal Properties
Matthews coefficientSolvent content
2.652.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.381α = 90
b = 91.719β = 90
c = 259.694γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2001-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
12.92598.30.1249.546.747871
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)
12.9392.40.7252.22.7

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1E3M2.91544850236098.70.2210.2170.220.2920.28RANDOM21.05
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]
-3.998.2-4.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.276
r_scangle_it1.635
r_angle_refined_deg1.259
r_scbond_it0.917
r_angle_other_deg0.817
r_mcangle_it0.631
r_mcbond_it0.325
r_symmetry_vdw_other0.248
r_nbd_other0.222
r_nbd_refined0.212
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.276
r_scangle_it1.635
r_angle_refined_deg1.259
r_scbond_it0.917
r_angle_other_deg0.817
r_mcangle_it0.631
r_mcbond_it0.325
r_symmetry_vdw_other0.248
r_nbd_other0.222
r_nbd_refined0.212
r_symmetry_vdw_refined0.204
r_xyhbond_nbd_refined0.18
r_symmetry_hbond_refined0.155
r_nbtor_other0.086
r_chiral_restr0.063
r_bond_refined_d0.01
r_gen_planes_refined0.003
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms12171
Nucleic Acid Atoms569
Solvent Atoms137
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling