3LP1

HIV-1 reverse transcriptase with inhibitor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1sitting drop6.82980.1 M Sodium cacodylate pH 6.8, 0.8 M Sodium Citrate, sitting drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.0759.93

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 118.784α = 90
b = 155.264β = 90
c = 155.244γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC/MARSINGLE 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 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
12.235096.30.04915.25.167667
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)
2.232.3197.20.2514.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 SYNTHESISTHROUGHOUT2.235064255341096.170.269060.267820.29217RANDOM44.312
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]
0.38-0.950.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.526
r_dihedral_angle_3_deg15.856
r_dihedral_angle_4_deg14.085
r_dihedral_angle_1_deg4.901
r_angle_refined_deg0.962
r_scangle_it0.822
r_mcangle_it0.628
r_scbond_it0.49
r_mcbond_it0.353
r_nbtor_refined0.298
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.526
r_dihedral_angle_3_deg15.856
r_dihedral_angle_4_deg14.085
r_dihedral_angle_1_deg4.901
r_angle_refined_deg0.962
r_scangle_it0.822
r_mcangle_it0.628
r_scbond_it0.49
r_mcbond_it0.353
r_nbtor_refined0.298
r_nbd_refined0.168
r_symmetry_vdw_refined0.148
r_xyhbond_nbd_refined0.106
r_symmetry_hbond_refined0.086
r_chiral_restr0.063
r_bond_refined_d0.006
r_gen_planes_refined0.002
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 Atoms7814
Nucleic Acid Atoms
Solvent Atoms175
Heterogen Atoms40

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction