1TUH

Structure of Bal32a from a Soil-Derived Mobile Gene Cassette


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.6291ammonium sulfate, sodium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.347

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.728α = 90
b = 60.728β = 90
c = 89.91γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHmirrors2003-07-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS1.5418

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
11.8522.51001496214962
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.851.898100

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT1.8522.4714962149627581000.186890.186890.185480.21213RANDOM31.676
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.682
r_dihedral_angle_3_deg15.599
r_dihedral_angle_4_deg15.521
r_dihedral_angle_1_deg6.35
r_scangle_it4.425
r_scbond_it3.109
r_mcangle_it2.237
r_mcbond_it1.982
r_angle_refined_deg1.752
r_angle_other_deg0.924
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.682
r_dihedral_angle_3_deg15.599
r_dihedral_angle_4_deg15.521
r_dihedral_angle_1_deg6.35
r_scangle_it4.425
r_scbond_it3.109
r_mcangle_it2.237
r_mcbond_it1.982
r_angle_refined_deg1.752
r_angle_other_deg0.924
r_mcbond_other0.385
r_symmetry_vdw_other0.238
r_nbd_refined0.21
r_nbd_other0.203
r_nbtor_refined0.188
r_xyhbond_nbd_refined0.173
r_symmetry_hbond_refined0.146
r_chiral_restr0.124
r_symmetry_vdw_refined0.095
r_nbtor_other0.085
r_bond_refined_d0.02
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
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 Atoms1068
Nucleic Acid Atoms
Solvent Atoms75
Heterogen Atoms4

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MLPHAREphasing