4DRO

EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH (1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl (2S)-1-{[(1R,2S)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidine-2-carboxylate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3O5Q 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.529337.5 % PEG3350, 0.1 M NH4OAc, 0.1 M HEPES pH 7.5, 10 % DMSO, vapor diffusion, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3447.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.19α = 90
b = 54.785β = 90
c = 56.735γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102010-04-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-10.933ESRFID14-1

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
11.09933.42799.70.0670.06710.33.554139541396.06
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)
11.11.1698.70.3530.3532.23.47710

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONisomorphous apo crystalsTHROUGHOUT3O5Q1.1205151751373269999.720.14890.14890.14770.1725RANDOM9.4608
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]
-0.040.030.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.331
r_dihedral_angle_3_deg11.947
r_dihedral_angle_4_deg11.313
r_dihedral_angle_1_deg7.3
r_sphericity_free6.421
r_scangle_it3.633
r_sphericity_bonded2.856
r_scbond_it2.784
r_mcangle_it1.976
r_mcbond_it1.62
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.331
r_dihedral_angle_3_deg11.947
r_dihedral_angle_4_deg11.313
r_dihedral_angle_1_deg7.3
r_sphericity_free6.421
r_scangle_it3.633
r_sphericity_bonded2.856
r_scbond_it2.784
r_mcangle_it1.976
r_mcbond_it1.62
r_angle_refined_deg1.613
r_rigid_bond_restr1.291
r_angle_other_deg0.893
r_mcbond_other0.563
r_symmetry_hbond_refined0.201
r_nbd_other0.198
r_xyhbond_nbd_refined0.198
r_symmetry_vdw_other0.198
r_nbd_refined0.19
r_nbtor_refined0.176
r_chiral_restr0.102
r_symmetry_vdw_refined0.096
r_nbtor_other0.095
r_bond_refined_d0.013
r_bond_other_d0.008
r_gen_planes_refined0.007
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms986
Nucleic Acid Atoms
Solvent Atoms232
Heterogen Atoms41

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XSCALEdata scaling