X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7298PEG8000, Tris, pH 7, 2.5% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1943.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.846α = 90
b = 109.889β = 90
c = 138.49γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-03-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A1CHESSA1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.35098.1255841250909
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.31.3996.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.382558412509091262198.070.1930.1920.215RANDOM13.991
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_deg36.945
r_dihedral_angle_4_deg18.091
r_dihedral_angle_3_deg11.92
r_dihedral_angle_1_deg5.701
r_scangle_it2.728
r_scbond_it1.8
r_angle_refined_deg1.206
r_mcangle_it1.18
r_mcbond_it0.743
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.945
r_dihedral_angle_4_deg18.091
r_dihedral_angle_3_deg11.92
r_dihedral_angle_1_deg5.701
r_scangle_it2.728
r_scbond_it1.8
r_angle_refined_deg1.206
r_mcangle_it1.18
r_mcbond_it0.743
r_nbtor_refined0.309
r_nbd_refined0.193
r_symmetry_vdw_refined0.146
r_xyhbond_nbd_refined0.103
r_symmetry_hbond_refined0.097
r_chiral_restr0.083
r_metal_ion_refined0.038
r_bond_refined_d0.007
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8178
Nucleic Acid Atoms
Solvent Atoms1483
Heterogen Atoms35

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
SADABSdata scaling