2HSI

Crystal structure of putative peptidase M23 from pseudomonas aeruginosa, New York Structural Genomics Consortium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5290100 MM HEPES, 0.2 M AMMONIUM ACETATE, 25% PEG 3350, 10% GLYCEROL, PH 6.50, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.345.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.313α = 90
b = 108.313β = 90
c = 83.181γ = 120
Symmetry
Space GroupP 61

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVMIRRORS2006-06-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU200

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.95099.90.0650.0489.46.143712
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.91.971000.460.462.25.4

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 REPLACEMENTTHROUGHOUT2GU11.92042302136099.980.205450.204190.24522RANDOM29.676
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]
0.360.180.36-0.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.598
r_dihedral_angle_3_deg14.602
r_dihedral_angle_4_deg12.153
r_scangle_it7.839
r_dihedral_angle_1_deg7.165
r_scbond_it5.566
r_mcangle_it4.375
r_mcbond_it3.687
r_angle_refined_deg1.327
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.598
r_dihedral_angle_3_deg14.602
r_dihedral_angle_4_deg12.153
r_scangle_it7.839
r_dihedral_angle_1_deg7.165
r_scbond_it5.566
r_mcangle_it4.375
r_mcbond_it3.687
r_angle_refined_deg1.327
r_nbtor_refined0.305
r_symmetry_hbond_refined0.17
r_xyhbond_nbd_refined0.164
r_nbd_refined0.145
r_symmetry_vdw_refined0.132
r_chiral_restr0.107
r_metal_ion_refined0.035
r_bond_refined_d0.009
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3484
Nucleic Acid Atoms
Solvent Atoms485
Heterogen Atoms2

Software

Software
Software NamePurpose
PHASERphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling