3MET

Crystal structure of SGF29 in complex with H3K4me2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.529120-28% PEG3350, 0.1M Bis-Tris pH 5.5, vapor diffusion, Sitting drop, temperature 291K, VAPOR DIFFUSION, SITTING DROP
Crystal Properties
Matthews coefficientSolvent content
2.0439.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.162α = 90
b = 65.411β = 90
c = 105.877γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayIMAGE PLATERIGAKU RAXIS IVMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E SUPERBRIGHT1.5418

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
1255.652423124197
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.03

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 REPLACEMENTTHROUGHOUT2202296422916123399.890.198130.19580.24273RANDOM14.243
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]
0.11-0.07-0.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.086
r_dihedral_angle_4_deg19.274
r_dihedral_angle_3_deg13.671
r_dihedral_angle_1_deg7.496
r_scangle_it3.425
r_scbond_it2.333
r_angle_refined_deg1.471
r_mcangle_it1.457
r_angle_other_deg0.901
r_mcbond_it0.811
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.086
r_dihedral_angle_4_deg19.274
r_dihedral_angle_3_deg13.671
r_dihedral_angle_1_deg7.496
r_scangle_it3.425
r_scbond_it2.333
r_angle_refined_deg1.471
r_mcangle_it1.457
r_angle_other_deg0.901
r_mcbond_it0.811
r_mcbond_other0.198
r_chiral_restr0.09
r_bond_refined_d0.017
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2783
Nucleic Acid Atoms
Solvent Atoms197
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction