X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1FSZPDB ENTRY 1FSZ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
170.1M BIS-TRIS PROPANE, PH 7.0, 4M AMMONIUM ACETATE
Crystal Properties
Matthews coefficientSolvent content
2.4650

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.585α = 90
b = 70.585β = 90
c = 136.977γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-03-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.722.7899.70.0718.35.343646
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)
11.71.7999.70.35.75.4

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 1FSZ1.761.0841840218599.50.1810.1790.209RANDOM28.57
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]
0.830.410.83-1.24
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it85.399
r_scangle_it64.605
r_dihedral_angle_2_deg37.618
r_mcbond_it21.339
r_mcangle_it17.343
r_dihedral_angle_3_deg10.995
r_dihedral_angle_4_deg5.451
r_dihedral_angle_1_deg4.477
r_angle_refined_deg0.868
r_nbtor_refined0.284
RMS Deviations
KeyRefinement Restraint Deviation
r_scbond_it85.399
r_scangle_it64.605
r_dihedral_angle_2_deg37.618
r_mcbond_it21.339
r_mcangle_it17.343
r_dihedral_angle_3_deg10.995
r_dihedral_angle_4_deg5.451
r_dihedral_angle_1_deg4.477
r_angle_refined_deg0.868
r_nbtor_refined0.284
r_nbd_refined0.154
r_symmetry_vdw_refined0.137
r_chiral_restr0.053
r_xyhbond_nbd_refined0.051
r_symmetry_hbond_refined0.048
r_bond_refined_d0.006
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms2487
Nucleic Acid Atoms
Solvent Atoms299
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing