2WPR

Salmonella enterica SadA 483-523 fused to GCN4 adaptors (SadAK3b-V1, out-of-register fusion)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GCMPDB ENTRY 1GCM

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
110% (W/V) PEG 4000, 10% (V/V) ISOPOPANOL, 3% (W/V) 1,5-DIAMINOPENTANE DIHYDROCHLORIDE, 100 MM NA-CITRATE PH 5.6
Crystal Properties
Matthews coefficientSolvent content
2.754

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.13α = 90
b = 62.53β = 90
c = 172.57γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
12.653687.80.1383.291060841
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)
12.652.8178.30.652.533.25

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 1GCM2.6535.361011452988.540.269890.267040.32729RANDOM36.188
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]
0.893.88-4.76
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_4_deg30.119
r_dihedral_angle_2_deg29.402
r_dihedral_angle_3_deg20.77
r_scangle_it9.519
r_dihedral_angle_1_deg6.219
r_scbond_it6.103
r_angle_other_deg4.196
r_mcangle_it3.751
r_mcbond_it2.046
r_angle_refined_deg1.551
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_4_deg30.119
r_dihedral_angle_2_deg29.402
r_dihedral_angle_3_deg20.77
r_scangle_it9.519
r_dihedral_angle_1_deg6.219
r_scbond_it6.103
r_angle_other_deg4.196
r_mcangle_it3.751
r_mcbond_it2.046
r_angle_refined_deg1.551
r_nbd_refined0.253
r_symmetry_hbond_refined0.236
r_symmetry_vdw_other0.225
r_nbtor_refined0.215
r_nbd_other0.205
r_symmetry_vdw_refined0.179
r_xyhbond_nbd_refined0.136
r_nbtor_other0.104
r_chiral_restr0.087
r_bond_refined_d0.018
r_gen_planes_refined0.004
r_gen_planes_other0.003
r_bond_other_d
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 Atoms2277
Nucleic Acid Atoms
Solvent Atoms19
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing