4OI2

C. Elegans Clp1 and ADP and Mg2+ (turnover state)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5293100 mM Na2HPO4/KH2PO4 200 mM NaCl 15 mM MgCl2 90 mM sarcosine 25% (w/v) PEG 1000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.4449.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.15α = 90
b = 100.15β = 90
c = 40.41γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateRigaku VariMax2010-08-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.65096.32.113457-354
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.799.32.1

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.632.77127876681000.205250.202660.25558RANDOM36.373
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]
0.110.060.11-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.207
r_dihedral_angle_3_deg13.675
r_dihedral_angle_4_deg13.398
r_dihedral_angle_1_deg4.584
r_angle_refined_deg0.872
r_scangle_it0.582
r_mcangle_it0.368
r_scbond_it0.347
r_nbtor_refined0.292
r_mcbond_it0.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.207
r_dihedral_angle_3_deg13.675
r_dihedral_angle_4_deg13.398
r_dihedral_angle_1_deg4.584
r_angle_refined_deg0.872
r_scangle_it0.582
r_mcangle_it0.368
r_scbond_it0.347
r_nbtor_refined0.292
r_mcbond_it0.21
r_symmetry_vdw_refined0.159
r_nbd_refined0.156
r_xyhbond_nbd_refined0.098
r_symmetry_hbond_refined0.068
r_chiral_restr0.054
r_metal_ion_refined0.023
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_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 Atoms3114
Nucleic Acid Atoms
Solvent Atoms54
Heterogen Atoms41

Software

Software
Software NamePurpose
MAR345dtbdata collection
REFMACrefinement
XDSdata reduction
XSCALEdata scaling