X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.52930.2M NaCl, 25% PEG3350, 0.1M Bis-Tris, pH 5.5
Crystal Properties
Matthews coefficientSolvent content
1.9537

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.726α = 90
b = 136.759β = 90.33
c = 52.606γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2022-06-25MSINGLE 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
12.254597.90.2260.2450.0954.16.527661
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)
12.252.2994.51.5161.6780.7050.4785.2

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT7UGK2.2642.7624766123491.510.15870.15560.2221RANDOM31.754
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]
1.250.38-1.07-0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free36.456
r_dihedral_angle_2_deg30.707
r_dihedral_angle_4_deg20.844
r_dihedral_angle_3_deg16.598
r_sphericity_bonded14.465
r_dihedral_angle_1_deg6.287
r_rigid_bond_restr1.227
r_angle_refined_deg1.205
r_angle_other_deg0.863
r_chiral_restr0.058
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free36.456
r_dihedral_angle_2_deg30.707
r_dihedral_angle_4_deg20.844
r_dihedral_angle_3_deg16.598
r_sphericity_bonded14.465
r_dihedral_angle_1_deg6.287
r_rigid_bond_restr1.227
r_angle_refined_deg1.205
r_angle_other_deg0.863
r_chiral_restr0.058
r_bond_refined_d0.007
r_gen_planes_refined0.005
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 Atoms194
Heterogen Atoms40

Software

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