2BKN

STRUCTURE ANALYSIS OF UNKNOWN FUNCTION PROTEIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.7ROTEIN WAS CRYSTALLIZED FROM 1.25 M SODIUM CHLORIDE, 50 MM ACATATE, PH 4.7; THEN SOAKED IN 1.5 M CSCL.
Crystal Properties
Matthews coefficientSolvent content
2.7254.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.131α = 90
b = 71.131β = 90
c = 98.521γ = 90
Symmetry
Space GroupP 42 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMIRRORS2003-10-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL26B1SPring-8BL26B1

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
12.63598.80.115.24.68141-132.9
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)
12.62.6999.60.43.44.6

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 DIFFRACTIONOTHERTHROUGHOUT2.633.457909430960.2260.2260.257RANDOM32.5
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]
4.974.97-9.93
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.7
c_scangle_it3.66
c_mcangle_it2.29
c_scbond_it2.27
c_mcbond_it1.34
c_angle_deg1.3
c_improper_angle_d0.7
c_bond_d0.008
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d20.7
c_scangle_it3.66
c_mcangle_it2.29
c_scbond_it2.27
c_mcbond_it1.34
c_angle_deg1.3
c_improper_angle_d0.7
c_bond_d0.008
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 Atoms1481
Nucleic Acid Atoms
Solvent Atoms99
Heterogen Atoms10

Software

Software
Software NamePurpose
CNSrefinement
HKL-2000data reduction
SCALEPACKdata scaling
CNSphasing