1W6W

3D structure of CotA incubated with sodium azide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GSKPDB ENTRY 1GSK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5pH 5.50
Crystal Properties
Matthews coefficientSolvent content
3.5164.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.831α = 90
b = 101.831β = 90
c = 137.36γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
12.24499.90.068.984.3424522
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)
12.22.3299.50.223.34.3

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 1GSK2.244.2840273213999.90.1620.160.197RANDOM22.61
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.058
r_scangle_it4.452
r_scbond_it2.695
r_mcangle_it1.622
r_angle_refined_deg1.549
r_mcbond_it0.876
r_angle_other_deg0.864
r_symmetry_vdw_other0.362
r_nbd_other0.259
r_nbd_refined0.201
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.058
r_scangle_it4.452
r_scbond_it2.695
r_mcangle_it1.622
r_angle_refined_deg1.549
r_mcbond_it0.876
r_angle_other_deg0.864
r_symmetry_vdw_other0.362
r_nbd_other0.259
r_nbd_refined0.201
r_symmetry_hbond_refined0.173
r_xyhbond_nbd_refined0.147
r_chiral_restr0.096
r_nbtor_other0.087
r_symmetry_vdw_refined0.055
r_bond_refined_d0.017
r_gen_planes_other0.013
r_gen_planes_refined0.01
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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 Atoms4045
Nucleic Acid Atoms
Solvent Atoms477
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing