2AU0

Unmodified preinsertion binary complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7293PEG 4000, HEPES-sodium, calcium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
Crystal Properties
Matthews coefficientSolvent content
2.448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.644α = 90
b = 180.962β = 107
c = 51.571γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV2004-03-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH3R1.54180

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
12.62099.70.0963.42744927449
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)
12.62.661000.6353.3

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 REPLACEMENTTHROUGHOUTOxoG-modified preinsertion binary complex; PDB ID code 2ASJ2.7152270723377119499.730.271470.269450.31026RANDOM49.464
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]
-0.14-1.01-10.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.205
r_dihedral_angle_3_deg20.918
r_dihedral_angle_4_deg16.937
r_dihedral_angle_1_deg7.78
r_angle_refined_deg1.494
r_scangle_it1.204
r_angle_other_deg0.861
r_scbond_it0.748
r_mcangle_it0.61
r_mcbond_it0.355
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.205
r_dihedral_angle_3_deg20.918
r_dihedral_angle_4_deg16.937
r_dihedral_angle_1_deg7.78
r_angle_refined_deg1.494
r_scangle_it1.204
r_angle_other_deg0.861
r_scbond_it0.748
r_mcangle_it0.61
r_mcbond_it0.355
r_metal_ion_refined0.338
r_symmetry_hbond_refined0.316
r_xyhbond_nbd_refined0.305
r_nbd_refined0.234
r_nbtor_refined0.199
r_nbd_other0.186
r_symmetry_vdw_refined0.182
r_symmetry_vdw_other0.18
r_xyhbond_nbd_other0.149
r_nbtor_other0.088
r_chiral_restr0.071
r_mcbond_other0.059
r_bond_refined_d0.011
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5478
Nucleic Acid Atoms1052
Solvent Atoms118
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
AMoREphasing