2Q31

Actin Dimer Cross-linked Between Residues 41 and 374 and proteolytically cleaved by subtilisin between residues 47 and 48.


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2Q1Npdb entry 2Q1N

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.629830% MPD, 0.1 M sodium acetate, 0.01M calcium chloride, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4650.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.253α = 90
b = 71.984β = 104.68
c = 54.703γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152005-10-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.00ALS8.2.2

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
12.79087.50.1765.72.81997019970-347
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)
12.72.855.80.4182.11262

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONdifference FourierTHROUGHOUTpdb entry 2Q1N2.743.073199701534976468.090.2510.2490.288RANDOM24.744
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]
1.210.44-1.530.54
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.439
r_dihedral_angle_4_deg14.838
r_dihedral_angle_3_deg10.657
r_dihedral_angle_1_deg3.213
r_angle_refined_deg1.035
r_scangle_it0.806
r_mcangle_it0.797
r_angle_other_deg0.796
r_mcbond_it0.555
r_scbond_it0.534
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.439
r_dihedral_angle_4_deg14.838
r_dihedral_angle_3_deg10.657
r_dihedral_angle_1_deg3.213
r_angle_refined_deg1.035
r_scangle_it0.806
r_mcangle_it0.797
r_angle_other_deg0.796
r_mcbond_it0.555
r_scbond_it0.534
r_symmetry_vdw_other0.243
r_nbd_refined0.193
r_mcbond_other0.186
r_symmetry_vdw_refined0.184
r_nbd_other0.173
r_nbtor_refined0.17
r_xyhbond_nbd_refined0.153
r_metal_ion_refined0.099
r_nbtor_other0.081
r_symmetry_hbond_refined0.061
r_chiral_restr0.057
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5245
Nucleic Acid Atoms
Solvent Atoms31
Heterogen Atoms122

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
BOSdata collection