2ZZO

Crystal structure of the complex between GP41 fragment N36 and fusion inhibitor C34/S138A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14293100MM SODIUM ACETATE BUFFER, PH4.0, 400MM MAGNESIUM CHLORIDE, 12% ETHANOL, pH 4.00, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3347.24

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.09α = 90
b = 49.09β = 90
c = 56.4γ = 120
Symmetry
Space GroupP 3 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray113IMAGE PLATERIGAKU RAXIS VII2008-10-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU

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
12.233.9599.70.06119.110.134248
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)
2.22.281000.4064.39.63

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 1AIK2.218.52403719599.80.2150.2120.283RANDOM40.69
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
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.86
r_dihedral_angle_4_deg30.046
r_dihedral_angle_3_deg19.225
r_dihedral_angle_1_deg6.326
r_scangle_it6.062
r_scbond_it3.751
r_mcangle_it2.243
r_angle_refined_deg2.06
r_mcbond_it1.379
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.86
r_dihedral_angle_4_deg30.046
r_dihedral_angle_3_deg19.225
r_dihedral_angle_1_deg6.326
r_scangle_it6.062
r_scbond_it3.751
r_mcangle_it2.243
r_angle_refined_deg2.06
r_mcbond_it1.379
r_nbtor_refined0.313
r_symmetry_vdw_refined0.295
r_symmetry_hbond_refined0.261
r_nbd_refined0.234
r_xyhbond_nbd_refined0.149
r_chiral_restr0.128
r_bond_refined_d0.026
r_gen_planes_refined0.009
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 Atoms593
Nucleic Acid Atoms
Solvent Atoms27
Heterogen Atoms

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
d*TREKdata reduction
d*TREKdata scaling