X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ADLSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR
experimental modelPDB 1CBRSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR
experimental modelPDB 1CRBSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR
experimental modelPDB 1OPBSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR
experimental modelPDB 1IFCSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR
experimental modelPDB 1HMRSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.6HANGING DROP VAPOR DIFFUSION EXPERIMENT 1 ML WELL: 3 M AMMONIUM SULFATE, 200 MM LISO4, 100 MM CITRATE, AT A PH OF 5.6 STOCK: 13 MG/ML LFABP-OLEATE COMPLEX 10 MICROLITER DROP: 1:1 MIXTURE OF STOCK AND WELL, vapor diffusion - hanging drop
Crystal Properties
Matthews coefficientSolvent content
2.655

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 83.89α = 90
b = 83.89β = 90
c = 44.65γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287AREA DETECTORSIEMENS1991-08-26M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
12.138.879.30.110.75.3864036.8
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)
2.12.333.20.5350.89

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTSUPERIMPOSED POLYALANINE COMPOSITE STRUCTURE OF 1ADL, 1CBR, 1CRB, 1OPB, 1IFC, 1HMR2.381747539692.60.2020.2020.262RANDOM40.9
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]
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d27.7
x_scangle_it2.7
x_scbond_it2.18
x_mcangle_it2.04
x_angle_deg1.53
x_mcbond_it1.38
x_improper_angle_d1.11
x_bond_d0.008
x_bond_d_na
x_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d27.7
x_scangle_it2.7
x_scbond_it2.18
x_mcangle_it2.04
x_angle_deg1.53
x_mcbond_it1.38
x_improper_angle_d1.11
x_bond_d0.008
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1004
Nucleic Acid Atoms
Solvent Atoms62
Heterogen Atoms46

Software

Software
Software NamePurpose
X-PLORmodel building
X-PLORrefinement
XENGENdata reduction
XENGENdata scaling
X-PLORphasing