4Z9J

Apo-Tar from E. coli


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP283NaCl
Crystal Properties
Matthews coefficientSolvent content
1.9737.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.41α = 90
b = 73.51β = 90
c = 79.05γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray173CCDADSC QUANTUM 3152014-06-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-5A1.000Photon FactoryBL-5A

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
11.7853.83299.90.06219.1734426
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.781.881006.27.2

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 REPLACEMENTTHROUGHOUT2ASR1.7853.8332697166599.830.184550.182120.23418RANDOM31.53
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]
0.041.76-1.8
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.02
r_dihedral_angle_4_deg22.462
r_dihedral_angle_3_deg16.699
r_long_range_B_refined9.382
r_long_range_B_other9.372
r_dihedral_angle_1_deg6.633
r_scangle_other6.473
r_mcangle_it5.485
r_mcangle_other5.483
r_scbond_it4.223
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.02
r_dihedral_angle_4_deg22.462
r_dihedral_angle_3_deg16.699
r_long_range_B_refined9.382
r_long_range_B_other9.372
r_dihedral_angle_1_deg6.633
r_scangle_other6.473
r_mcangle_it5.485
r_mcangle_other5.483
r_scbond_it4.223
r_scbond_other4.222
r_mcbond_it3.484
r_mcbond_other3.477
r_angle_refined_deg1.974
r_angle_other_deg0.994
r_chiral_restr0.123
r_bond_refined_d0.021
r_gen_planes_refined0.009
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 Atoms2538
Nucleic Acid Atoms
Solvent Atoms216
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPmodel building
iMOSFLMdata reduction
MOLREPphasing