X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BE3PDB ENTRIES 1BE3, 2BCC
experimental modelPDB 2BCCPDB ENTRIES 1BE3, 2BCC

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.65277PEG-3350, JEFFAMINE, GLYCEROL, CACODYLATE, HEXYLGLUCOSIDE, pH 6.65, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.88346.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 139.117α = 90
b = 171.055β = 90
c = 227.204γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4SI(311)MONOCHROMATOR (HORIZONTAL) FLAT MIRROR (VERTICAL)2002-03-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-1SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.15097.20.1210.95.9312369-327.3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.12.18830.991.037

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENT USING NATIVE BOVINE AND STIGMATELLIN-BOUND CHICKEN STRUCTURESTHROUGHOUTPDB ENTRIES 1BE3, 2BCC2.124.983054963054961519497.30.250.250.287RANDOM46.9
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]
15.35-0.55-14.81
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d21.8
c_scangle_it3.39
c_mcangle_it2.21
c_scbond_it2.15
c_angle_deg1.5
c_mcbond_it1.3
c_improper_angle_d1.02
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d21.8
c_scangle_it3.39
c_mcangle_it2.21
c_scbond_it2.15
c_angle_deg1.5
c_mcbond_it1.3
c_improper_angle_d1.02
c_bond_d0.007
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms31493
Nucleic Acid Atoms
Solvent Atoms1437
Heterogen Atoms1029

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
TRUNCATEmodel building
AMoREphasing
CNSrefinement