4ZJ9

Small heat shock protein AgsA from Salmonella typhimurium: Alpha crystallin domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP629325% Pentaerythritol propoxylate (5/4 PO/OH), 0.1M MES-NaOH, 20% MPD
Crystal Properties
Matthews coefficientSolvent content
1.6927.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.09α = 90
b = 53.09β = 90
c = 81.84γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2013-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.97856ESRFBM14

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1234.1299.822.913.88413
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)
122.111000.7194.214.1

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 REPLACEMENTTHROUGHOUT3W1Z234.12799537899.740.221550.219940.25435RANDOM56.336
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]
-0.04-0.040.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.233
r_dihedral_angle_4_deg23.229
r_long_range_B_other15.568
r_long_range_B_refined15.506
r_dihedral_angle_3_deg15.114
r_scangle_other11.441
r_mcangle_it9.147
r_mcangle_other9.141
r_scbond_it7.7
r_scbond_other7.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.233
r_dihedral_angle_4_deg23.229
r_long_range_B_other15.568
r_long_range_B_refined15.506
r_dihedral_angle_3_deg15.114
r_scangle_other11.441
r_mcangle_it9.147
r_mcangle_other9.141
r_scbond_it7.7
r_scbond_other7.69
r_dihedral_angle_1_deg6.339
r_mcbond_it5.908
r_mcbond_other5.897
r_angle_refined_deg1.991
r_angle_other_deg0.874
r_chiral_restr0.12
r_bond_refined_d0.017
r_gen_planes_refined0.008
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms717
Nucleic Acid Atoms
Solvent Atoms28
Heterogen Atoms8

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing