1NHZ

Crystal Structure of the Antagonist Form of Glucocorticoid Receptor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.2288PEG 8000, 1, 6-hexanediol, NaSCN, Tris-HCl, pH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 288K
Crystal Properties
Matthews coefficientSolvent content
2.754.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.859α = 90
b = 109.764β = 90
c = 39.261γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-02-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.97ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.339.2699.10.0450.0358.83.5148331481535
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.4299.10.1410.1216.13.72064

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.362.02148151407274398.670.207870.207870.20440.27585RANDOM16.433
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]
0.052.84-2.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.083
r_scangle_it4.04
r_scbond_it2.501
r_angle_other_deg2.363
r_angle_refined_deg1.797
r_mcangle_it1.538
r_mcbond_it0.797
r_symmetry_hbond_refined0.269
r_symmetry_vdw_refined0.268
r_symmetry_vdw_other0.234
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.083
r_scangle_it4.04
r_scbond_it2.501
r_angle_other_deg2.363
r_angle_refined_deg1.797
r_mcangle_it1.538
r_mcbond_it0.797
r_symmetry_hbond_refined0.269
r_symmetry_vdw_refined0.268
r_symmetry_vdw_other0.234
r_nbd_other0.232
r_nbd_refined0.23
r_xyhbond_nbd_refined0.187
r_chiral_restr0.11
r_nbtor_other0.105
r_bond_refined_d0.018
r_gen_planes_other0.013
r_gen_planes_refined0.009
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1952
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms56

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing
REFMACrefinement
CCP4data scaling