1TF0

Crystal structure of the GA module complexed with human serum albumin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6291Ammonium sulfate, citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.755

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 96.295α = 90
b = 134.799β = 90
c = 122.463γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Toroidal mirror2003-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-41.000ESRFID14-4

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
12.61000.0713.110248582485855
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)
12.62.641000.3744.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 entries 1AO6 and 1PRB2.765222632113711031000.251130.248860.29497RANDOM31.306
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]
3.24-1.22-2.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.193
r_dihedral_angle_3_deg20.284
r_dihedral_angle_4_deg18.855
r_dihedral_angle_1_deg7.802
r_scangle_it2.47
r_angle_refined_deg1.665
r_scbond_it1.585
r_mcangle_it1.045
r_angle_other_deg0.913
r_mcbond_it0.673
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.193
r_dihedral_angle_3_deg20.284
r_dihedral_angle_4_deg18.855
r_dihedral_angle_1_deg7.802
r_scangle_it2.47
r_angle_refined_deg1.665
r_scbond_it1.585
r_mcangle_it1.045
r_angle_other_deg0.913
r_mcbond_it0.673
r_nbd_refined0.257
r_symmetry_vdw_other0.209
r_nbd_other0.192
r_xyhbond_nbd_refined0.173
r_symmetry_vdw_refined0.131
r_mcbond_other0.119
r_nbtor_other0.096
r_chiral_restr0.095
r_symmetry_hbond_refined0.02
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other0.001
r_nbtor_refined
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4853
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms49

Software

Software
Software NamePurpose
REFMACrefinement
ProDCdata collection
SCALEPACKdata scaling
MOLREPphasing