4RMI

Human Sirt2 in complex with SirReal1 and Ac-Lys-OTC peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.527725% (wt/vol) PEG 3,350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.1342.26

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.212α = 90
b = 73.745β = 94.71
c = 55.858γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-10-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DA1.0SLSX06DA

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
11.4555.6799.9517631.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.451.4899.9

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 REPLACEMENTTHROUGHOUT1.4544.4349095264499.90.261010.259840.28237RANDOM17.311
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]
-0.060.33-0.030.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.799
r_dihedral_angle_4_deg20.612
r_dihedral_angle_3_deg14.718
r_dihedral_angle_1_deg6.627
r_long_range_B_refined3.624
r_long_range_B_other3.557
r_scangle_other1.905
r_mcangle_it1.76
r_mcangle_other1.76
r_angle_refined_deg1.583
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.799
r_dihedral_angle_4_deg20.612
r_dihedral_angle_3_deg14.718
r_dihedral_angle_1_deg6.627
r_long_range_B_refined3.624
r_long_range_B_other3.557
r_scangle_other1.905
r_mcangle_it1.76
r_mcangle_other1.76
r_angle_refined_deg1.583
r_scbond_it1.189
r_scbond_other1.189
r_mcbond_it1.082
r_mcbond_other1.082
r_angle_other_deg0.853
r_chiral_restr0.092
r_bond_refined_d0.012
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2235
Nucleic Acid Atoms
Solvent Atoms156
Heterogen Atoms26

Software

Software
Software NamePurpose
MOLREPphasing
REFMACrefinement
XDSdata reduction
Aimlessdata scaling