1W5K

AN ANTI-PARALLEL FOUR HELIX BUNDLE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5HANGING DROP, 1UL OF 10MG/ML PEPTIDE IN WATER, 1UL 100MM CAPS, 30% PEG 400, PH 10.5, 1UL OF 50MM TCEP IN WATER
Crystal Properties
Matthews coefficientSolvent content
238.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 33.886α = 90
b = 37.311β = 90
c = 104.105γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray932003-01-09MSINGLE 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
11.9237.3198.70.059.42.69195192
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)
11.921.9996.50.252.32.23

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 DIFFRACTIONSIRASTHROUGHOUT1.92105.411000750198.40.2510.2490.307RANDOM23.86
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]
1.48-0.29-1.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg3.096
r_scangle_it2.888
r_scbond_it1.611
r_angle_refined_deg1.02
r_mcangle_it0.906
r_angle_other_deg0.701
r_mcbond_it0.573
r_symmetry_vdw_other0.266
r_symmetry_hbond_refined0.249
r_nbd_other0.242
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg3.096
r_scangle_it2.888
r_scbond_it1.611
r_angle_refined_deg1.02
r_mcangle_it0.906
r_angle_other_deg0.701
r_mcbond_it0.573
r_symmetry_vdw_other0.266
r_symmetry_hbond_refined0.249
r_nbd_other0.242
r_nbd_refined0.191
r_symmetry_vdw_refined0.176
r_xyhbond_nbd_refined0.152
r_nbtor_other0.09
r_chiral_restr0.049
r_bond_refined_d0.008
r_bond_other_d0.006
r_gen_planes_refined0.004
r_gen_planes_other0.004
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 Atoms1081
Nucleic Acid Atoms
Solvent Atoms93
Heterogen Atoms

Software

Software
Software NamePurpose
CrystalCleardata reduction
CrystalCleardata scaling
SOLVE/RESOLVEphasing
ARP/wARPphasing
REFMACrefinement