1NBP

Crystal Structure Of Human Interleukin-2 Y31C Covalently Modified At C31 With 3-Mercapto-1-(1,3,4,9-tetrahydro-B-carbolin-2-yl)-propan-1-one


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5298ammonium sulfate, PEG 8k, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1943.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.16α = 90
b = 85.35β = 90
c = 31.71γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVmirrors2001-08-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
12.22098.20.0690.06917.53.1709633
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)
2.22.2896.90.2530.2535.53.1715

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1M4A2.2107042666034298.220.230340.230340.227990.27734RANDOM28.507
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]
-1.031.1-0.06
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.315
r_dihedral_angle_1_deg3.987
r_mcangle_it3.407
r_scbond_it3.061
r_mcbond_it2.224
r_angle_refined_deg1.191
r_nbd_refined0.165
r_symmetry_vdw_refined0.154
r_xyhbond_nbd_refined0.094
r_chiral_restr0.058
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.315
r_dihedral_angle_1_deg3.987
r_mcangle_it3.407
r_scbond_it3.061
r_mcbond_it2.224
r_angle_refined_deg1.191
r_nbd_refined0.165
r_symmetry_vdw_refined0.154
r_xyhbond_nbd_refined0.094
r_chiral_restr0.058
r_symmetry_hbond_refined0.043
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_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 Atoms985
Nucleic Acid Atoms
Solvent Atoms49
Heterogen Atoms23

Software

Software
Software NamePurpose
d*TREKdata reduction
AMoREphasing
REFMACrefinement
d*TREKdata scaling