1QIZ

HUMAN INSULIN HEXAMERS WITH CHAIN B HIS MUTATED TO TYR COMPLEXED WITH RESORCINOL


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.8CRYSTALLISATION IN BATCH, 10 MG B5 TYR INSULIN DISSOLVED IN 2 ML 0.02M HCL. TO THIS ADDED 0.1 ML 0.12M ZINC ACETATE, 1.04 ML 0.2 M TRI-SODIUM CITRATE, 0.4 ML 5.0% (AQ.) PHENOL AND 120 MG NACL. PH ADJUSTED TO 6.5-7.8 .
Crystal Properties
Matthews coefficientSolvent content
2.550

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.81α = 90
b = 62.05β = 110.4
c = 47.65γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray289IMAGE PLATERIGAKU IMAGE PLATE1993-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
1219.2960.05872.52152531.5
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)
122.187.60.22432.2

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTR6 (NATIVE) INSULIN219.22152521525960.19135
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_staggered_tor18.4
p_transverse_tor12.2
p_scangle_it7
p_scbond_it5.6
p_mcangle_it3.3
p_planar_tor3
p_mcbond_it2.3
p_multtor_nbd0.267
p_xyhbond_nbd0.204
p_singtor_nbd0.178
RMS Deviations
KeyRefinement Restraint Deviation
p_staggered_tor18.4
p_transverse_tor12.2
p_scangle_it7
p_scbond_it5.6
p_mcangle_it3.3
p_planar_tor3
p_mcbond_it2.3
p_multtor_nbd0.267
p_xyhbond_nbd0.204
p_singtor_nbd0.178
p_chiral_restr0.136
p_angle_d0.036
p_planar_d0.035
p_plane_restr0.016
p_bond_d0.011
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 Atoms2442
Nucleic Acid Atoms
Solvent Atoms159
Heterogen Atoms52

Software

Software
Software NamePurpose
PROLSQrefinement
DENZOdata reduction
SCALAdata scaling