1W5I

ABA does not affect topology of pLI.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROPHANGING DROP, 1 UL OF 10MG/ML PEPTIDE IN WATER TO 1UL OF 2M NACL 10% PEG 6K.
Crystal Properties
Matthews coefficientSolvent content
2.652.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.222α = 90
b = 79.222β = 90
c = 79.222γ = 90
Symmetry
Space GroupP 41 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CONFOCAL2004-07-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

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
12.335.4399.80.07145.1439122

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 REPLACEMENTTHROUGHOUT2.355.9391218999.40.2340.2310.295RANDOM39.41
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it8.637
r_dihedral_angle_1_deg7.282
r_scbond_it5.358
r_mcangle_it3.538
r_angle_refined_deg3.313
r_mcbond_it2.022
r_angle_other_deg1.245
r_symmetry_hbond_refined0.39
r_symmetry_vdw_other0.283
r_symmetry_vdw_refined0.269
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it8.637
r_dihedral_angle_1_deg7.282
r_scbond_it5.358
r_mcangle_it3.538
r_angle_refined_deg3.313
r_mcbond_it2.022
r_angle_other_deg1.245
r_symmetry_hbond_refined0.39
r_symmetry_vdw_other0.283
r_symmetry_vdw_refined0.269
r_nbd_other0.254
r_nbd_refined0.233
r_chiral_restr0.17
r_nbtor_other0.117
r_xyhbond_nbd_refined0.059
r_bond_refined_d0.048
r_gen_planes_refined0.015
r_gen_planes_other0.008
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms539
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling