2BL0

Physarum polycephalum myosin II regulatory domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1PROTEIN SOL: 8.5 MG/ML PHYS RD IN 10 MM TRIS PH 7.6, 10 MM CACL2, RESERVOIR SOL: 20% PEG4000, 0.5 M CAAC PH 4.6, 0.1 M NH4AC, 0.05 M NACL
Crystal Properties
Matthews coefficientSolvent content
2.2444.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.574α = 90
b = 70.858β = 90
c = 97.877γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
11.7557.799.40.04136.9398473
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)
11.751.85990.3733.5

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 DIFFRACTIONSIRASTHROUGHOUT1.7557.7437613199099.70.2210.2190.252RANDOM14.24
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]
-1.092.08-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.996
r_scangle_it3.203
r_scbond_it1.925
r_angle_refined_deg1.223
r_mcangle_it1.213
r_angle_other_deg0.83
r_mcbond_it0.653
r_nbd_other0.234
r_symmetry_vdw_refined0.224
r_nbd_refined0.213
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.996
r_scangle_it3.203
r_scbond_it1.925
r_angle_refined_deg1.223
r_mcangle_it1.213
r_angle_other_deg0.83
r_mcbond_it0.653
r_nbd_other0.234
r_symmetry_vdw_refined0.224
r_nbd_refined0.213
r_symmetry_hbond_refined0.21
r_symmetry_vdw_other0.189
r_xyhbond_nbd_refined0.137
r_nbtor_other0.084
r_chiral_restr0.074
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2774
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing
SHARPphasing
DMphasing