X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FINPDB ENTRY 1FIN

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8293pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.1761.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.169α = 90
b = 117.169β = 90
c = 197.685γ = 120
Symmetry
Space GroupP 62 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42004-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A10.920CHESSA1

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
12.929.398.10.08112.76.391810118101
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)
12.9399.70.384.86.59

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1FIN2.9201627816278177398.160.249280.249280.2430.30795RANDOM88.674
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
r_dihedral_angle_2_deg36.787
r_dihedral_angle_3_deg21.407
r_dihedral_angle_4_deg18.974
r_mcangle_it6.46
r_dihedral_angle_1_deg6.05
r_scangle_it5.753
r_mcbond_it4.653
r_scbond_it3.634
r_angle_refined_deg1.363
r_symmetry_hbond_refined0.376
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.787
r_dihedral_angle_3_deg21.407
r_dihedral_angle_4_deg18.974
r_mcangle_it6.46
r_dihedral_angle_1_deg6.05
r_scangle_it5.753
r_mcbond_it4.653
r_scbond_it3.634
r_angle_refined_deg1.363
r_symmetry_hbond_refined0.376
r_nbtor_refined0.342
r_nbd_refined0.316
r_xyhbond_nbd_refined0.297
r_symmetry_vdw_refined0.234
r_chiral_restr0.091
r_bond_refined_d0.011
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3936
Nucleic Acid Atoms
Solvent Atoms94
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
d*TREKdata scaling
PHASERphasing