X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3UGX 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP72810.1 M Bis-Tris propane, 35% 2-Ethoxyethanol, 0.001 M Magnesium acetate
Crystal Properties
Matthews coefficientSolvent content
3.8968.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 167.175α = 90
b = 186.967β = 90
c = 90.322γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER2 X 16M2019-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.97920APS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
12.55099.90.110.99810.936.59857772.4
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.6599.81.7210.52

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 SYNTHESISTHROUGHOUT3UGX2.549.0493643492899.90.20880.20760.2328RANDOM72.077
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]
1.21.65-2.85
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.625
r_dihedral_angle_3_deg16.044
r_dihedral_angle_4_deg13.313
r_dihedral_angle_1_deg8.24
r_angle_refined_deg1.518
r_angle_other_deg1.192
r_chiral_restr0.061
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.003
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.625
r_dihedral_angle_3_deg16.044
r_dihedral_angle_4_deg13.313
r_dihedral_angle_1_deg8.24
r_angle_refined_deg1.518
r_angle_other_deg1.192
r_chiral_restr0.061
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11748
Nucleic Acid Atoms
Solvent Atoms160
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
XDSdata scaling
REFMACphasing