X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5L9B 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.529332.5% (w/v) PEG 2000 MME
Crystal Properties
Matthews coefficientSolvent content
1.727.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 129.078α = 90
b = 37.597β = 90
c = 42.148γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2021-07-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS-II BEAMLINE 17-ID-20.97933NSLS-II17-ID-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.8129.081000.1170.1260.0470.9988.47.11983420.58
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)
11.81.831000.790.860.3340.6950.86.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE5L9B1.842.1831976094699.8380.1750.1730.2134Random29.036
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]
-0.715-0.4821.198
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.087
r_dihedral_angle_3_deg15.24
r_dihedral_angle_4_deg14.35
r_dihedral_angle_1_deg7.198
r_lrange_it6.248
r_lrange_other6.23
r_scangle_it4.837
r_scangle_other4.835
r_mcangle_it3.078
r_mcangle_other3.076
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.087
r_dihedral_angle_3_deg15.24
r_dihedral_angle_4_deg14.35
r_dihedral_angle_1_deg7.198
r_lrange_it6.248
r_lrange_other6.23
r_scangle_it4.837
r_scangle_other4.835
r_mcangle_it3.078
r_mcangle_other3.076
r_scbond_it3.023
r_scbond_other3.022
r_mcbond_it2.037
r_mcbond_other2.037
r_angle_refined_deg1.368
r_angle_other_deg0.461
r_symmetry_nbd_refined0.272
r_nbd_refined0.235
r_nbd_other0.223
r_symmetry_xyhbond_nbd_refined0.215
r_symmetry_nbd_other0.197
r_nbtor_refined0.185
r_xyhbond_nbd_refined0.142
r_symmetry_nbtor_other0.076
r_chiral_restr0.066
r_gen_planes_refined0.007
r_bond_refined_d0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1888
Nucleic Acid Atoms
Solvent Atoms108
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
DIALSdata reduction
DIALSdata scaling
PHASERphasing