4XEE

Structure of active-like neurotensin receptor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIPIDIC CUBIC PHASE29316-24% PEG400, 75 mM HEPES, pH 7.0-8.0, 1.7 mM TCEP, 32 mM lithium citrate, 0.9 mM Neurotensin (8-13)
Crystal Properties
Matthews coefficientSolvent content
2.9858.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.07α = 90
b = 88.11β = 90
c = 161.29γ = 90
Symmetry
Space GroupP 21 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2014-07-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.0332APS23-ID-D

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
12.94690.60.1538.96.61462861
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)
12.93.186.70.7111.53.7

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 4GRV2.9451383176990.170.233860.231270.28126RANDOM71.923
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]
0.18-3.313.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.885
r_dihedral_angle_3_deg15.038
r_dihedral_angle_4_deg13.813
r_dihedral_angle_1_deg5.194
r_long_range_B_other4.6
r_long_range_B_refined4.599
r_scangle_other1.677
r_mcangle_other1.583
r_mcangle_it1.582
r_angle_refined_deg1.008
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.885
r_dihedral_angle_3_deg15.038
r_dihedral_angle_4_deg13.813
r_dihedral_angle_1_deg5.194
r_long_range_B_other4.6
r_long_range_B_refined4.599
r_scangle_other1.677
r_mcangle_other1.583
r_mcangle_it1.582
r_angle_refined_deg1.008
r_scbond_it1.003
r_scbond_other0.991
r_mcbond_it0.918
r_mcbond_other0.912
r_angle_other_deg0.725
r_chiral_restr0.056
r_bond_refined_d0.006
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3724
Nucleic Acid Atoms
Solvent Atoms10
Heterogen Atoms67

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing