1XDA

STRUCTURE OF INSULIN


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherunpublished 4-iodophenol insulin dimer

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.2HANGING DROP, 0.1M TRI-SODIUM CITRATE, 6% (W/V) TRIS, 0.02% (W/V) ZINC ACETATE, PH 8.2.
Crystal Properties
Matthews coefficientSolvent content
2.0740

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.752α = 90
b = 78.752β = 90
c = 79.199γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120IMAGE PLATEMARRESEARCH1996-06-01M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X31EMBL/DESY, HAMBURGX31

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.815980.0552.41662417.3
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)
1.81.83730.278

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT4-IODOPHENOL INSULIN DIMER1.81516624980.17419.4
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor24.7
p_staggered_tor15.7
p_planar_tor4.5
p_scangle_it3.03
p_mcangle_it2.27
p_scbond_it1.99
p_mcbond_it1.63
p_multtor_nbd0.28
p_xyhbond_nbd0.27
p_singtor_nbd0.18
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor24.7
p_staggered_tor15.7
p_planar_tor4.5
p_scangle_it3.03
p_mcangle_it2.27
p_scbond_it1.99
p_mcbond_it1.63
p_multtor_nbd0.28
p_xyhbond_nbd0.27
p_singtor_nbd0.18
p_chiral_restr0.08
p_angle_d0.03
p_planar_d0.03
p_plane_restr0.02
p_bond_d0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1592
Nucleic Acid Atoms
Solvent Atoms154
Heterogen Atoms96

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement