1N83

Crystal Structure of the complex between the Orphan Nuclear Hormone Receptor ROR(alpha)-LBD and Cholesterol


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5293PEG 4000, sodium acetate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthew coefficientSolvent content
2.3246.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.8α = 90
b = 49.7β = 98.4
c = 60.5γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray105IMAGE PLATEMARRESEARCH2001-08-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM1A0.8727ESRFBM1A

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
11.631595.360.04323.65387833878322.1
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)
1.631.6967.30.4332.12.52775

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSIRASTHROUGHOUT1.63153847736564191395.360.20180.20180.200670.22277RANDOM22.739
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]
1.33-0.61-0.12-1.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg13.132
r_scangle_it3.429
r_dihedral_angle_1_deg3.298
r_scbond_it2.086
r_mcangle_it1.35
r_angle_refined_deg1.135
r_mcbond_it0.694
r_angle_other_deg0.651
r_symmetry_vdw_other0.254
r_nbd_refined0.241
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg13.132
r_scangle_it3.429
r_dihedral_angle_1_deg3.298
r_scbond_it2.086
r_mcangle_it1.35
r_angle_refined_deg1.135
r_mcbond_it0.694
r_angle_other_deg0.651
r_symmetry_vdw_other0.254
r_nbd_refined0.241
r_symmetry_vdw_refined0.198
r_xyhbond_nbd_refined0.197
r_nbd_other0.193
r_symmetry_hbond_refined0.153
r_chiral_restr0.068
r_xyhbond_nbd_other0.06
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2066
Nucleic Acid Atoms
Solvent Atoms419
Heterogen Atoms28

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
MLPHAREphasing
REFMACrefinement