5G1R

Open conformation of Francisella tularensis ClpP at 1.9 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
2.4149

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 117.942α = 90
b = 128.168β = 90
c = 98.26γ = 90
Symmetry
Space GroupP 21 21 2

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
11.947.041000.0818.57.1117661
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)
11.91.931000.464.47.1

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 REPLACEMENTTHROUGHOUTPDB ENTRY 3P2L1.998.26111731586199.960.204050.200790.26937RANDOM21.142
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]
1.79-1.27-0.52
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.881
r_dihedral_angle_4_deg19.952
r_dihedral_angle_3_deg16.618
r_dihedral_angle_1_deg7.102
r_scangle_it3.341
r_mcangle_it2.721
r_scbond_it2.168
r_angle_refined_deg1.875
r_mcbond_it1.841
r_mcbond_other1.841
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.881
r_dihedral_angle_4_deg19.952
r_dihedral_angle_3_deg16.618
r_dihedral_angle_1_deg7.102
r_scangle_it3.341
r_mcangle_it2.721
r_scbond_it2.168
r_angle_refined_deg1.875
r_mcbond_it1.841
r_mcbond_other1.841
r_angle_other_deg1.041
r_symmetry_vdw_refined0.351
r_nbd_refined0.253
r_symmetry_vdw_other0.214
r_symmetry_hbond_refined0.18
r_nbtor_refined0.179
r_nbd_other0.156
r_xyhbond_nbd_refined0.144
r_chiral_restr0.115
r_nbtor_other0.079
r_xyhbond_nbd_other0.043
r_bond_refined_d0.018
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_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 Atoms10262
Nucleic Acid Atoms
Solvent Atoms1085
Heterogen Atoms68

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing