X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6FE2 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.5294CRYSTALLIZATION CONDITIONS: 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
3.4564.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.902α = 90
b = 152.902β = 90
c = 171.584γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2018-10-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX IV BEAMLINE BioMAX0.97776MAX IVBioMAX

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
12.144104.8061000.10314.510.782019
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)
12.1442.18199.91.1162.110.8

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 REPLACEMENTTHROUGHOUT6FE22.1548.0977488433899.990.162490.160580.19505RANDOM43.608
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]
0.030.020.03-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.081
r_dihedral_angle_4_deg17.345
r_dihedral_angle_3_deg13.672
r_long_range_B_other9.616
r_long_range_B_refined9.611
r_dihedral_angle_1_deg7.217
r_scangle_other7.086
r_mcangle_it5.611
r_mcangle_other5.61
r_scbond_it4.806
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.081
r_dihedral_angle_4_deg17.345
r_dihedral_angle_3_deg13.672
r_long_range_B_other9.616
r_long_range_B_refined9.611
r_dihedral_angle_1_deg7.217
r_scangle_other7.086
r_mcangle_it5.611
r_mcangle_other5.61
r_scbond_it4.806
r_scbond_other4.806
r_mcbond_it3.895
r_mcbond_other3.895
r_angle_other_deg2.478
r_angle_refined_deg1.726
r_chiral_restr0.078
r_bond_other_d0.035
r_gen_planes_other0.012
r_bond_refined_d0.011
r_gen_planes_refined0.011
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7729
Nucleic Acid Atoms
Solvent Atoms660
Heterogen Atoms72

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling