2GKV

Crystal structure of the SGPB:P14'-Ala32 OMTKY3-del(1-5) complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52980.2M Na acetate trihydrate, 0.1M Tris-HCl pH 8.5, 26% w/v PEG 4000, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
Crystal Properties
Matthews coefficientSolvent content
1.9135.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.597α = 90
b = 53.025β = 90
c = 88.632γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDADSC QUANTUM 2102003-12-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.3.10.954ALS8.3.1

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
11.74098.625510
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.71.7696.6

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 REPLACEMENTTHROUGHOUT1.74024205129898.560.215340.213620.2484RANDOM32.001
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]
0.110.45-0.56
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.997
r_dihedral_angle_4_deg12.711
r_dihedral_angle_3_deg11.589
r_dihedral_angle_1_deg10.314
r_scangle_it2.859
r_mcangle_it2.365
r_scbond_it2.142
r_angle_refined_deg1.763
r_mcbond_it1.67
r_nbtor_refined0.291
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.997
r_dihedral_angle_4_deg12.711
r_dihedral_angle_3_deg11.589
r_dihedral_angle_1_deg10.314
r_scangle_it2.859
r_mcangle_it2.365
r_scbond_it2.142
r_angle_refined_deg1.763
r_mcbond_it1.67
r_nbtor_refined0.291
r_nbd_refined0.186
r_symmetry_vdw_refined0.177
r_xyhbond_nbd_refined0.145
r_chiral_restr0.135
r_symmetry_hbond_refined0.122
r_gen_planes_refined0.022
r_bond_refined_d0.018
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
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 Atoms2089
Nucleic Acid Atoms
Solvent Atoms111
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
SCALEPACKdata scaling
MOLREPphasing