X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4TGLPDB ENTRY 4TGL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.51.0 M AMMONIUM SULPHATE, 0.1M NA ACETATE PH 4.5
Crystal Properties
Matthews coefficientSolvent content
1.832

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.298α = 75.24
b = 39.681β = 78.82
c = 77.071γ = 71.3
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.52594.40.0611.52.16407614.8
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)
11.511.5395.30.172.51.8

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 REPLACEMENTTHROUGHOUTPDB ENTRY 4TGL1.574.5464009325296.80.1580.1560.188RANDOM13.53
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]
-0.1310.1220.3180.9880.137-1.128
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.612
r_dihedral_angle_3_deg12.886
r_dihedral_angle_4_deg11.628
r_dihedral_angle_1_deg6.035
r_scangle_it3.829
r_scbond_it2.915
r_angle_refined_deg1.766
r_mcangle_it1.732
r_mcbond_it1.388
r_angle_other_deg0.965
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.612
r_dihedral_angle_3_deg12.886
r_dihedral_angle_4_deg11.628
r_dihedral_angle_1_deg6.035
r_scangle_it3.829
r_scbond_it2.915
r_angle_refined_deg1.766
r_mcangle_it1.732
r_mcbond_it1.388
r_angle_other_deg0.965
r_nbd_refined0.229
r_nbd_other0.202
r_symmetry_vdw_other0.198
r_symmetry_hbond_refined0.194
r_nbtor_refined0.189
r_symmetry_vdw_refined0.188
r_xyhbond_nbd_refined0.144
r_chiral_restr0.126
r_nbtor_other0.09
r_bond_refined_d0.019
r_gen_planes_refined0.009
r_bond_other_d0.005
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3978
Nucleic Acid Atoms
Solvent Atoms398
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing