5G1S

Open conformation of Francisella tularensis ClpP at 1.7 A


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293RATIO 1:1, 293K, HANGING DROP. RESERVOIR CONDITION: 0.2 M NACL, 30% (V/V) MPD AND 0.1 M SODIUM ACETATE PH 4.6
Crystal Properties
Matthews coefficientSolvent content
2.4148.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.226α = 90
b = 127.924β = 90
c = 353.843γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315MIRRORSMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

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
11.748.894.80.089.35.7460688
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)
11.71.7370.20.421.42.5

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTOPEN CONFORMATION OF FRANCISELLA TULARENSIS CLPP AT 1.9 A1.7176.924375892295894.70.206080.20420.24195RANDOM15.481
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]
-0.03-0.90.92
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.684
r_dihedral_angle_4_deg18.365
r_dihedral_angle_3_deg14.811
r_dihedral_angle_1_deg5.804
r_angle_refined_deg1.299
r_mcangle_it1.216
r_scangle_it1.142
r_angle_other_deg0.881
r_mcbond_it0.715
r_mcbond_other0.715
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.684
r_dihedral_angle_4_deg18.365
r_dihedral_angle_3_deg14.811
r_dihedral_angle_1_deg5.804
r_angle_refined_deg1.299
r_mcangle_it1.216
r_scangle_it1.142
r_angle_other_deg0.881
r_mcbond_it0.715
r_mcbond_other0.715
r_scbond_it0.663
r_symmetry_vdw_refined0.282
r_nbd_refined0.223
r_nbtor_refined0.167
r_symmetry_vdw_other0.166
r_symmetry_hbond_refined0.123
r_xyhbond_nbd_refined0.108
r_symmetry_hbond_other0.094
r_chiral_restr0.08
r_nbtor_other0.072
r_xyhbond_nbd_other0.045
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms30723
Nucleic Acid Atoms
Solvent Atoms4012
Heterogen Atoms340

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing