1N99

CRYSTAL STRUCTURE OF THE PDZ TANDEM OF HUMAN SYNTENIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.6294sodium acetate, PEG4000, ammonium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.0740.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.727α = 90
b = 48.678β = 120.82
c = 74.69γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42001-10-18MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X9B0.97946, 0.97133, 0.97900NSLSX9B

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
11.943099.40.07321.291123111-328
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)
11.942.0194.80.3425.82170

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 DIFFRACTIONMADTHROUGHOUT1.943021926118299.70.186410.184240.2268RANDOM21.106
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]
-1.580.620.052.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.542
r_scangle_it7.528
r_scbond_it5.018
r_mcangle_it3.06
r_mcbond_it1.902
r_angle_refined_deg1.803
r_angle_other_deg0.874
r_symmetry_vdw_other0.328
r_symmetry_hbond_refined0.3
r_nbd_other0.267
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.542
r_scangle_it7.528
r_scbond_it5.018
r_mcangle_it3.06
r_mcbond_it1.902
r_angle_refined_deg1.803
r_angle_other_deg0.874
r_symmetry_vdw_other0.328
r_symmetry_hbond_refined0.3
r_nbd_other0.267
r_nbd_refined0.247
r_xyhbond_nbd_refined0.212
r_symmetry_vdw_refined0.134
r_chiral_restr0.127
r_nbtor_other0.094
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_gen_planes_other0.004
r_bond_other_d0.001
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2454
Nucleic Acid Atoms
Solvent Atoms254
Heterogen Atoms

Software

Software
Software NamePurpose
HKL-2000data collection
TRUNCATEdata reduction
SHARPphasing
REFMACrefinement
HKL-2000data reduction
CCP4data scaling