3L0L

Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1743.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.775α = 90
b = 86.262β = 90
c = 91.945γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-FAPS21-ID-F

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.7437.8752446

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.7440.5649707266995.40.189480.186250.25164RANDOM19.105
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]
-0.020.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.618
r_dihedral_angle_4_deg19.84
r_dihedral_angle_3_deg16.149
r_dihedral_angle_1_deg4.845
r_scangle_it4.332
r_scbond_it2.858
r_angle_refined_deg1.681
r_mcangle_it1.597
r_mcbond_it1.256
r_nbtor_refined0.307
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.618
r_dihedral_angle_4_deg19.84
r_dihedral_angle_3_deg16.149
r_dihedral_angle_1_deg4.845
r_scangle_it4.332
r_scbond_it2.858
r_angle_refined_deg1.681
r_mcangle_it1.597
r_mcbond_it1.256
r_nbtor_refined0.307
r_symmetry_hbond_refined0.292
r_symmetry_vdw_refined0.254
r_nbd_refined0.217
r_xyhbond_nbd_refined0.196
r_chiral_restr0.109
r_bond_refined_d0.015
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 Atoms4243
Nucleic Acid Atoms
Solvent Atoms727
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement