3GLR

Crystal Structure of human SIRT3 with acetyl-lysine AceCS2 peptide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.52910.2 M lithium sulfate monohydrate, 15% (w/v) PEG 12000 and 0.1 M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.9758.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.19α = 90
b = 129.063β = 90
c = 77.899γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-EAPS24-ID-E

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
11.86599.90.06217.76.6368392
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)
11.81.999.90.4123.14.4

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 DIFFRACTIONSADTHROUGHOUT1.86534981183899.90.2050.2030.226RANDOM29.43
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]
-0.17-0.680.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.441
r_dihedral_angle_4_deg18.727
r_dihedral_angle_3_deg13.966
r_dihedral_angle_1_deg5.334
r_scangle_it3.976
r_scbond_it2.437
r_mcangle_it1.716
r_angle_refined_deg1.443
r_mcbond_it0.964
r_chiral_restr0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.441
r_dihedral_angle_4_deg18.727
r_dihedral_angle_3_deg13.966
r_dihedral_angle_1_deg5.334
r_scangle_it3.976
r_scbond_it2.437
r_mcangle_it1.716
r_angle_refined_deg1.443
r_mcbond_it0.964
r_chiral_restr0.1
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2207
Nucleic Acid Atoms
Solvent Atoms222
Heterogen Atoms21

Software

Software
Software NamePurpose
REFMACrefinement
CNXrefinement
HKL-2000data collection
MOSFLMdata reduction
SCALAdata scaling
CNXphasing