4RMH

Human Sirt2 in complex with SirReal2 and Ac-Lys-H3 peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP92772.8 M ammonium sulfate, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.0740.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.994α = 90
b = 73.302β = 95.23
c = 55.291γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-05-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.4255.0699.6537051.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.421.4499.6

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.4244.0251021265899.590.181030.180660.18797RANDOM21.173
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]
-0.240.450.010.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.191
r_dihedral_angle_4_deg18.455
r_dihedral_angle_3_deg13.498
r_dihedral_angle_1_deg5.603
r_long_range_B_refined4.173
r_long_range_B_other4.024
r_scangle_other2.147
r_mcangle_it1.708
r_mcangle_other1.708
r_angle_refined_deg1.331
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.191
r_dihedral_angle_4_deg18.455
r_dihedral_angle_3_deg13.498
r_dihedral_angle_1_deg5.603
r_long_range_B_refined4.173
r_long_range_B_other4.024
r_scangle_other2.147
r_mcangle_it1.708
r_mcangle_other1.708
r_angle_refined_deg1.331
r_scbond_it1.319
r_scbond_other1.319
r_mcbond_it1.033
r_mcbond_other1.033
r_angle_other_deg0.798
r_chiral_restr0.074
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2333
Nucleic Acid Atoms
Solvent Atoms243
Heterogen Atoms30

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
XDSdata reduction
Aimlessdata scaling