2XI9

Pilus-presented adhesin, Spy0125 (Cpa), P1 form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.7538 - 40 % PEG 4000, 200 MM SODIUM ACETATE AND 100 MM TRI-SODIUM CITRATE PH 5.6 - 5.9; 34 TO 36 % PEG 5000-MME, 100 MM AMMONIUM SULPHATE, 100 MM MES PH 6.0 - 6.5
Crystal Properties
Matthews coefficientSolvent content
2.3648

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 35.48α = 86.06
b = 66.46β = 90.06
c = 101.8γ = 75.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRROS2009-07-13MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
11.93893.60.0715.4766113
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)
11.9274.90.3256.7

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 DIFFRACTIONMADTHROUGHOUTNONE1.934.1162741337093.60.2070.2060.232RANDOM20.65
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]
-0.380.150.34-0.55-0.650.94
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.951
r_dihedral_angle_4_deg18.219
r_dihedral_angle_3_deg14.341
r_dihedral_angle_1_deg5.677
r_scangle_it3.493
r_scbond_it2.235
r_angle_refined_deg1.411
r_mcangle_it1.278
r_angle_other_deg0.871
r_mcbond_it0.737
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.951
r_dihedral_angle_4_deg18.219
r_dihedral_angle_3_deg14.341
r_dihedral_angle_1_deg5.677
r_scangle_it3.493
r_scbond_it2.235
r_angle_refined_deg1.411
r_mcangle_it1.278
r_angle_other_deg0.871
r_mcbond_it0.737
r_mcbond_other0.215
r_chiral_restr0.08
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_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 Atoms4896
Nucleic Acid Atoms
Solvent Atoms527
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHENIXphasing