X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1XTS 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1EVAPORATION7.52900.2 M Ammonium acetate: 0.1 M HEPES, pH 7.5: 25% PEG 3350.
Crystal Properties
Matthews coefficientSolvent content
2.9858.77

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 97.637α = 90
b = 102.962β = 90
c = 47.715γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2018-03-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL19U10.9785SSRFBL19U1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
1250.0199.80.10.1080.044.67.116650
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0799.10.5470.5960.2320.96.3

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 REPLACEMENTTHROUGHOUT1XTS2501578983399.750.1680.16610.2083RANDOM38.068
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]
0.440.35-0.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.446
r_sphericity_bonded16.121
r_sphericity_free14.664
r_dihedral_angle_3_deg14.518
r_dihedral_angle_1_deg6.117
r_dihedral_angle_4_deg4.415
r_rigid_bond_restr1.41
r_angle_refined_deg1.217
r_chiral_restr0.067
r_bond_refined_d0.009
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.446
r_sphericity_bonded16.121
r_sphericity_free14.664
r_dihedral_angle_3_deg14.518
r_dihedral_angle_1_deg6.117
r_dihedral_angle_4_deg4.415
r_rigid_bond_restr1.41
r_angle_refined_deg1.217
r_chiral_restr0.067
r_bond_refined_d0.009
r_gen_planes_refined0.004
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1340
Nucleic Acid Atoms
Solvent Atoms105
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PDB_EXTRACTdata extraction
PHENIXphasing