1W5L

An anti-parallel to parallel switch.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROPHANGING DROP, 1 UL OF 10 MG/ML PEPTIDE IN WATER TO 1 UL OF 2M NACL 10% PEG 6K.
Crystal Properties
Matthews coefficientSolvent content
2.550.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.396α = 90
b = 78.396β = 90
c = 78.396γ = 90
Symmetry
Space GroupP 41 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CONFOCAL2004-07-06MSINGLE 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
12.1739.21000.0814.87.3947472
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)
12.172.2598.70.4546.82

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 REPLACEMENTTHROUGHOUT2.1755.05450521699.70.2690.2680.292RANDOM46.69
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_it4.457
r_scbond_it2.541
r_mcangle_it2.043
r_angle_refined_deg1.302
r_mcbond_it1.007
r_symmetry_hbond_refined1.002
r_angle_other_deg0.747
r_xyhbond_nbd_refined0.314
r_nbd_other0.224
r_symmetry_vdw_refined0.218
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it4.457
r_scbond_it2.541
r_mcangle_it2.043
r_angle_refined_deg1.302
r_mcbond_it1.007
r_symmetry_hbond_refined1.002
r_angle_other_deg0.747
r_xyhbond_nbd_refined0.314
r_nbd_other0.224
r_symmetry_vdw_refined0.218
r_nbd_refined0.199
r_symmetry_vdw_other0.174
r_nbtor_other0.093
r_chiral_restr0.071
r_bond_refined_d0.014
r_gen_planes_other0.005
r_gen_planes_refined0.004
r_bond_other_d0.002
r_dihedral_angle_1_deg
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
MOLREPphasing