3ZRI

N-domain of ClpV from Vibrio cholerae


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12910.2M NAACETATE PH 7.0, 20% (W/V) PEG 3350, 18C
Crystal Properties
Matthews coefficientSolvent content
2.3547.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.898α = 90
b = 72.99β = 90
c = 73.033γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-09-05MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.83699.50.05247181492
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8595.40.2344.32.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONOTHERTHROUGHOUTNONE1.835.95172419081000.1930.1910.218RANDOM23.866
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]
-0.06-0.370.43
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.913
r_dihedral_angle_4_deg22.336
r_dihedral_angle_3_deg13.807
r_dihedral_angle_1_deg5.414
r_scangle_it5.314
r_scbond_it3.403
r_mcangle_it2.249
r_angle_refined_deg1.879
r_mcbond_it1.379
r_chiral_restr0.142
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.913
r_dihedral_angle_4_deg22.336
r_dihedral_angle_3_deg13.807
r_dihedral_angle_1_deg5.414
r_scangle_it5.314
r_scbond_it3.403
r_mcangle_it2.249
r_angle_refined_deg1.879
r_mcbond_it1.379
r_chiral_restr0.142
r_bond_refined_d0.024
r_gen_planes_refined0.012
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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 Atoms1325
Nucleic Acid Atoms
Solvent Atoms87
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement