X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7U07 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5.52930.2M NaCl, 25% PEG3350, 0.1M Bis-Tris, pH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.0237.52

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.689α = 90
b = 137.513β = 90.48
c = 52.804γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2022-03-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL12-20.97946SSRLBL12-2

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
11.785096.80.0860.0940.0369.26.656376
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)
11.781.8188.10.5580.6120.2450.8166

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 REPLACEMENTTHROUGHOUT7U071.7849.3453371283796.830.13320.13180.1603RANDOM20.888
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]
-0.08-0.10.030.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.892
r_dihedral_angle_4_deg20.913
r_dihedral_angle_3_deg15.732
r_dihedral_angle_1_deg5.853
r_rigid_bond_restr1.459
r_angle_other_deg1.391
r_angle_refined_deg1.354
r_chiral_restr0.073
r_bond_refined_d0.006
r_gen_planes_refined0.006
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.892
r_dihedral_angle_4_deg20.913
r_dihedral_angle_3_deg15.732
r_dihedral_angle_1_deg5.853
r_rigid_bond_restr1.459
r_angle_other_deg1.391
r_angle_refined_deg1.354
r_chiral_restr0.073
r_bond_refined_d0.006
r_gen_planes_refined0.006
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5500
Nucleic Acid Atoms
Solvent Atoms306
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
HKL-3000data scaling
PDB_EXTRACTdata extraction
HKL-3000data reduction
PHASERphasing