1CUN

CRYSTAL STRUCTURE OF REPEATS 16 AND 17 OF CHICKEN BRAIN ALPHA SPECTRIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.62771.99M AMMONIUM SULFATE, 0.12M NA, K TARTRATE, 0.1M NA CITRATE PH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.1270.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.341α = 90
b = 201.145β = 90
c = 94.765γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray108CCDMARRESEARCH1998-05-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 5ID-BAPS5ID-B

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
11.953091.30.0559.34.838712832.3
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)
22.0679.50.172.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONTHROUGHOUT224.6375335378292.40.220.257RANDOM38.7
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]
-2.57-4.827.39
RMS Deviations
KeyRefinement Restraint Deviation
x_improper_angle_d17.7
x_scbond_it2
x_scangle_it2
x_mcangle_it1.5
x_angle_d1.1
x_angle_deg0.009
x_bond_d
x_bond_d_na
x_bond_d_prot
x_angle_d_na
RMS Deviations
KeyRefinement Restraint Deviation
x_improper_angle_d17.7
x_scbond_it2
x_scangle_it2
x_mcangle_it1.5
x_angle_d1.1
x_angle_deg0.009
x_bond_d
x_bond_d_na
x_bond_d_prot
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5136
Nucleic Acid Atoms
Solvent Atoms688
Heterogen Atoms

Software

Software
Software NamePurpose
X-PLORrefinement
REFMACrefinement
MLPHAREphasing
DENZOdata reduction
CCP4data scaling