X-RAY DIFFRACTION

Starting Model(s)

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

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), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
3.4264.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.06α = 90
b = 152.06β = 90
c = 172.09γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2019-03-19MSINGLE 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
12.2176.0499.60.1317.94.77396230.632
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)
12.212.3399.50.8824.3

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 REPLACEMENTTHROUGHOUT6FE22.2176.0470181375699.520.180270.1780.22151RANDOM42.588
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]
0.380.190.38-1.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.747
r_dihedral_angle_4_deg18.418
r_dihedral_angle_3_deg14.945
r_long_range_B_refined9.384
r_long_range_B_other9.38
r_dihedral_angle_1_deg7.937
r_scangle_other6.379
r_mcangle_it5.327
r_mcangle_other5.326
r_scbond_it4.079
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.747
r_dihedral_angle_4_deg18.418
r_dihedral_angle_3_deg14.945
r_long_range_B_refined9.384
r_long_range_B_other9.38
r_dihedral_angle_1_deg7.937
r_scangle_other6.379
r_mcangle_it5.327
r_mcangle_other5.326
r_scbond_it4.079
r_scbond_other4.078
r_mcbond_it3.483
r_mcbond_other3.483
r_angle_other_deg2.457
r_angle_refined_deg1.609
r_chiral_restr0.072
r_bond_other_d0.035
r_gen_planes_refined0.009
r_gen_planes_other0.009
r_bond_refined_d0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7638
Nucleic Acid Atoms
Solvent Atoms513
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement
SCALAdata scaling