X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5FL4 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.52941.0 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)
Crystal Properties
Matthews coefficientSolvent content
3.4364.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.39α = 90
b = 152.39β = 90
c = 171.83γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2018-01-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91840BESSY14.1

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
12.4776.1999.80.1667.74.95325235.3
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)
12.472.699.60.81124.8

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 REPLACEMENTTHROUGHOUT5FL42.4776.1950547270399.750.171220.16910.20944RANDOM39.829
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]
0.430.210.43-1.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.979
r_dihedral_angle_4_deg17.309
r_dihedral_angle_3_deg14.143
r_long_range_B_refined6.839
r_long_range_B_other6.817
r_dihedral_angle_1_deg6.091
r_scangle_other4.548
r_mcangle_other3.682
r_mcangle_it3.681
r_scbond_it2.734
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.979
r_dihedral_angle_4_deg17.309
r_dihedral_angle_3_deg14.143
r_long_range_B_refined6.839
r_long_range_B_other6.817
r_dihedral_angle_1_deg6.091
r_scangle_other4.548
r_mcangle_other3.682
r_mcangle_it3.681
r_scbond_it2.734
r_scbond_other2.734
r_mcbond_it2.233
r_mcbond_other2.227
r_angle_refined_deg1.453
r_angle_other_deg0.943
r_chiral_restr0.077
r_bond_refined_d0.01
r_gen_planes_refined0.007
r_gen_planes_other0.003
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7397
Nucleic Acid Atoms
Solvent Atoms422
Heterogen Atoms156

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling