3DS4

HIV-1 capsid C-terminal domain mutant (L211S) in complex with an inhibitor of particle assembly (CAI)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION298PEG4000, 200mM ammonium sulfate, EVAPORATION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.244.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 31.51α = 90
b = 69.27β = 97.66
c = 41.55γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2007-03-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-11.0080ESRFID23-1

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
11.1241.293.20.0480.04814.43.863254
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)
1.121.1973.30.410.412.45.6

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 2BUO1.1235.462969202295.840.209070.208270.23412RANDOM17.054
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]
0.01-0.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.83
r_dihedral_angle_4_deg14.197
r_dihedral_angle_3_deg11.544
r_dihedral_angle_1_deg4.238
r_scangle_it2.65
r_sphericity_free2.49
r_scbond_it2.256
r_sphericity_bonded2.135
r_rigid_bond_restr1.994
r_mcangle_it1.364
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.83
r_dihedral_angle_4_deg14.197
r_dihedral_angle_3_deg11.544
r_dihedral_angle_1_deg4.238
r_scangle_it2.65
r_sphericity_free2.49
r_scbond_it2.256
r_sphericity_bonded2.135
r_rigid_bond_restr1.994
r_mcangle_it1.364
r_angle_refined_deg1.072
r_mcbond_it0.923
r_nbtor_refined0.3
r_nbd_refined0.191
r_symmetry_vdw_refined0.168
r_xyhbond_nbd_refined0.118
r_symmetry_hbond_refined0.109
r_chiral_restr0.07
r_bond_refined_d0.007
r_gen_planes_refined0.004
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1303
Nucleic Acid Atoms
Solvent Atoms321
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
RemDAqdata collection
XDSdata reduction
XSCALEdata scaling
PHASERphasing