2HMP

Uncomplexed actin cleaved with protease ECP32


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1J6Z 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.752771:1 mixture of 5-7.5 mg/ml protein solution containing 0.5 mM ATP and precipitant solution (40 mM SrCl2, 10% ethylene glycol, 13-15% dimethyl polyethylene glycol 5000, 50 mM triethanolamine, 10 mM spermidine, pH 7.75) equilibrated against 0.5 ml precipitant., VAPOR DIFFUSION, HANGING DROP, temperature 277K, VAPOR DIFFUSION, HANGING DROP
Crystal Properties
Matthews coefficientSolvent content
2.6353.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.9α = 90
b = 198.11β = 90
c = 69.56γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDCUSTOM-MADEROSENBAUM-ROCK MONOCHROMATORS AND MIRRORS2004-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.9184APS19-ID

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
11.8993099.90.07343.316.3706117054020.9
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)
1.8991.9799.70.4847.714.46976

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1J6Z1.899306706566897356299.750.179470.179470.177580.21487RANDOM24.101
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]
0.150.01-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.177
r_dihedral_angle_4_deg17.895
r_dihedral_angle_3_deg12.563
r_dihedral_angle_1_deg5.327
r_scangle_it4.524
r_scbond_it2.986
r_mcangle_it1.848
r_angle_refined_deg1.277
r_mcbond_it0.995
r_nbtor_refined0.303
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.177
r_dihedral_angle_4_deg17.895
r_dihedral_angle_3_deg12.563
r_dihedral_angle_1_deg5.327
r_scangle_it4.524
r_scbond_it2.986
r_mcangle_it1.848
r_angle_refined_deg1.277
r_mcbond_it0.995
r_nbtor_refined0.303
r_symmetry_hbond_refined0.208
r_nbd_refined0.193
r_symmetry_vdw_refined0.175
r_xyhbond_nbd_refined0.135
r_metal_ion_refined0.133
r_symmetry_metal_ion_refined0.094
r_chiral_restr0.086
r_bond_refined_d0.011
r_gen_planes_refined0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5668
Nucleic Acid Atoms
Solvent Atoms623
Heterogen Atoms137

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing