2WRX

Semi-synthetic analogue of human insulin NMeAlaB26-insulin at pH 3.0


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1MSOPDB ENTRY 1MSO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
130.18 M LI2SO4, 0.1M NA ACETATE PH 3.0
Crystal Properties
Matthews coefficientSolvent content
2.448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.239α = 90
b = 39.239β = 90
c = 124.908γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2008-01-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
11.53094.60.069.213.41755220.2
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)
11.51.5560.50.475.51.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1MSO1.537.421480178794.630.183430.180190.25053RANDOM17.567
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]
0.780.78-1.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.862
r_dihedral_angle_4_deg21.593
r_dihedral_angle_3_deg11.362
r_dihedral_angle_1_deg9.222
r_sphericity_free8.454
r_scangle_it5.54
r_sphericity_bonded5.535
r_scbond_it3.877
r_mcangle_it2.826
r_rigid_bond_restr2.291
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.862
r_dihedral_angle_4_deg21.593
r_dihedral_angle_3_deg11.362
r_dihedral_angle_1_deg9.222
r_sphericity_free8.454
r_scangle_it5.54
r_sphericity_bonded5.535
r_scbond_it3.877
r_mcangle_it2.826
r_rigid_bond_restr2.291
r_angle_refined_deg1.98
r_mcbond_it1.98
r_chiral_restr0.146
r_bond_refined_d0.023
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms742
Nucleic Acid Atoms
Solvent Atoms101
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing