X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BOVPDB ENTRY 1BOV

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.4PROTEIN WAS CRYSTALLIZED FROM 1 M NACL,10 MM TRIS-HCL BUFFE, pH 8.4
Crystal Properties
Matthews coefficientSolvent content
2.3851.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.077α = 90
b = 78.618β = 90
c = 78.468γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray287AREA DETECTORSIEMENS1994-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODESIEMENS

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
123195.30.0820.08213.51225704
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
22.0382.40.2160.2161.66

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 1BOV23125704257195.30.1550.1550.194RANDOM
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]
6.154.145.83
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d24.4
x_scbond_it3.183
x_angle_deg1.6
x_improper_angle_d1.4
x_mcbond_it1.089
x_bond_d0.015
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d24.4
x_scbond_it3.183
x_angle_deg1.6
x_improper_angle_d1.4
x_mcbond_it1.089
x_bond_d0.015
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
x_mcangle_it
x_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2690
Nucleic Acid Atoms
Solvent Atoms160
Heterogen Atoms228

Software

Software
Software NamePurpose
X-GENdata scaling
X-GENdata reduction
AMoREphasing
BRUTEmodel building
X-PLORrefinement
BRUTEphasing