2BN1

Insulin after a high dose x-ray burn


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1.4 M NAPO4/NA2HPO4 PH10.4, 0.001M EDTA, 30% ETHYLENE GLYCOL
Crystal Properties
Matthews coefficientSolvent content
2.7354.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.9α = 90
b = 77.9β = 90
c = 77.9γ = 90
Symmetry
Space GroupI 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDBENT MIRROR2004-12-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.55097.90.0418.993.824081-3
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)
11.51.5995.90.334.123.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT1.4451487077999.80.1330.1310.165RANDOM14.39
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
r_dihedral_angle_2_deg44.113
r_dihedral_angle_3_deg12.677
r_dihedral_angle_1_deg5.984
r_scangle_it4.933
r_scbond_it4.301
r_mcangle_it2.989
r_mcbond_it2.442
r_angle_refined_deg1.72
r_angle_other_deg0.946
r_mcbond_other0.933
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg44.113
r_dihedral_angle_3_deg12.677
r_dihedral_angle_1_deg5.984
r_scangle_it4.933
r_scbond_it4.301
r_mcangle_it2.989
r_mcbond_it2.442
r_angle_refined_deg1.72
r_angle_other_deg0.946
r_mcbond_other0.933
r_dihedral_angle_4_deg0.896
r_symmetry_hbond_refined0.41
r_nbd_refined0.292
r_xyhbond_nbd_refined0.29
r_symmetry_vdw_other0.286
r_symmetry_vdw_refined0.237
r_nbd_other0.235
r_nbtor_refined0.196
r_chiral_restr0.113
r_nbtor_other0.093
r_bond_refined_d0.02
r_gen_planes_refined0.008
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms400
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
SHELXDphasing
SHELXEphasing
REFMACrefinement