1P7C

Crystal Structure of HSV1-TK complexed with TP5A


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1VTKPDB ENTRY 1VTK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.75Ammonium sulfate, Tris, TP5A, pH 6.75, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.4349.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.219α = 90
b = 117.847β = 90
c = 108.4γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42000-12-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 14-BM-C1.0APS14-BM-C

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
12.141672

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1VTK2.135.9437137414296.940.24360.24360.238970.28458RANDOM27.634
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]
-0.531.82-1.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.624
r_scangle_it3.005
r_scbond_it1.837
r_angle_refined_deg1.429
r_mcangle_it1.3
r_mcbond_it0.703
r_symmetry_hbond_refined0.338
r_symmetry_vdw_refined0.244
r_nbd_refined0.213
r_xyhbond_nbd_refined0.176
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.624
r_scangle_it3.005
r_scbond_it1.837
r_angle_refined_deg1.429
r_mcangle_it1.3
r_mcbond_it0.703
r_symmetry_hbond_refined0.338
r_symmetry_vdw_refined0.244
r_nbd_refined0.213
r_xyhbond_nbd_refined0.176
r_chiral_restr0.09
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4654
Nucleic Acid Atoms
Solvent Atoms340
Heterogen Atoms77

Software

Software
Software NamePurpose
REFMACrefinement