3C6T

Crystal Structure of HIV Reverse Transcriptase in complex with inhibitor 14


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.1298Sodium Citrate, pH 6.1, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.0559.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.292α = 90
b = 154.506β = 90
c = 155.703γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102005-05-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.75093.40.10314.25.23956536954
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.72.893.70.7851.74.7

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUTPDB entry 2RF22.747.2235066185793.330.205930.201960.28128RANDOM48.378
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]
-0.27-1.041.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.597
r_dihedral_angle_4_deg25.162
r_dihedral_angle_3_deg23.443
r_dihedral_angle_1_deg7.197
r_scangle_it4.363
r_scbond_it2.931
r_angle_refined_deg1.89
r_mcangle_it1.878
r_mcbond_it1.395
r_nbtor_refined0.329
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.597
r_dihedral_angle_4_deg25.162
r_dihedral_angle_3_deg23.443
r_dihedral_angle_1_deg7.197
r_scangle_it4.363
r_scbond_it2.931
r_angle_refined_deg1.89
r_mcangle_it1.878
r_mcbond_it1.395
r_nbtor_refined0.329
r_symmetry_vdw_refined0.285
r_nbd_refined0.274
r_xyhbond_nbd_refined0.193
r_chiral_restr0.129
r_symmetry_hbond_refined0.127
r_bond_refined_d0.019
r_gen_planes_refined0.007
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 Atoms7894
Nucleic Acid Atoms
Solvent Atoms366
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling
BUSTERphasing