2PQL

Crystal Structure of Anopheles gambiae D7R4-tryptamine complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1829820 % PEG 6000, 0.1 M Tris HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.550.76

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.101α = 90
b = 63.101β = 90
c = 42.596γ = 90
Symmetry
Space GroupP 43

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315ROSENBAUM-ROCK VERTICAL FOCUSING MIRROR2006-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-IDAPS19-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
12.263.1299.90.05624.97.98615
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)
12.22.281000.18916.838

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.231.558660860140799.30.1760.1720.248RANDOM27.45
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]
0.230.23-0.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.213
r_dihedral_angle_4_deg22.001
r_dihedral_angle_1_deg17.785
r_dihedral_angle_3_deg15.295
r_scangle_it6.656
r_scbond_it4.579
r_mcangle_it2.569
r_mcbond_it1.761
r_angle_refined_deg1.347
r_nbtor_refined0.315
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.213
r_dihedral_angle_4_deg22.001
r_dihedral_angle_1_deg17.785
r_dihedral_angle_3_deg15.295
r_scangle_it6.656
r_scbond_it4.579
r_mcangle_it2.569
r_mcbond_it1.761
r_angle_refined_deg1.347
r_nbtor_refined0.315
r_symmetry_hbond_refined0.23
r_nbd_refined0.222
r_xyhbond_nbd_refined0.201
r_symmetry_vdw_refined0.178
r_chiral_restr0.088
r_bond_refined_d0.012
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1185
Nucleic Acid Atoms
Solvent Atoms121
Heterogen Atoms12

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
HKL-3000data reduction
HKL-3000data scaling