4WQP

Crystal structure of RORc in complex with a benzyl sulfonamide inverse agonist


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29820 mM Tris-HCl pH 7.0, 200 mM NaCl, 4 % Glycerol, 5 mM DTT
Crystal Properties
Matthews coefficientSolvent content
2.9458.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.735α = 90
b = 99.735β = 90
c = 129.606γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2011-08-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-10.979490CLSI08ID-1

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
11.98640.97298.90.05722.57.7383298
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)
11.9861.99397.40.623.77.8

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 DIFFRACTIONTHROUGHOUT1.9940.9747215256198.920.151060.149510.18005RANDOM26.512
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]
7.157.15-14.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.023
r_dihedral_angle_4_deg17.863
r_dihedral_angle_3_deg13.747
r_long_range_B_refined10.182
r_scbond_it6.882
r_mcangle_it4.364
r_dihedral_angle_1_deg3.87
r_mcbond_it3.602
r_angle_refined_deg1.044
r_chiral_restr0.07
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.023
r_dihedral_angle_4_deg17.863
r_dihedral_angle_3_deg13.747
r_long_range_B_refined10.182
r_scbond_it6.882
r_mcangle_it4.364
r_dihedral_angle_1_deg3.87
r_mcbond_it3.602
r_angle_refined_deg1.044
r_chiral_restr0.07
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3832
Nucleic Acid Atoms
Solvent Atoms251
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction