X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.3298Crystals grown in 0.17 M NH4-citrate, pH 7.0, 17-18% PEG3350, then soaked for 1 min in 0.1 M Tris, pH 8.3, 19-PEG3350 with 5 mM of L-Asn
Crystal Properties
Matthews coefficientSolvent content
2.0540.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 140.53α = 90
b = 62.335β = 117.68
c = 151.047γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER R 4MMultilayer X-ray mirrors VariMax HF2018-10-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
124095.80.0660.0790.04492.9150541
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)
122.0387.30.490.6020.3440.8482.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT226.21146167401295.460.17140.17020.2137RANDOM31.558
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]
1.361.84-2.511.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.434
r_dihedral_angle_4_deg18.431
r_dihedral_angle_3_deg15.231
r_dihedral_angle_1_deg6.799
r_angle_refined_deg1.972
r_angle_other_deg1.108
r_chiral_restr0.127
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.434
r_dihedral_angle_4_deg18.431
r_dihedral_angle_3_deg15.231
r_dihedral_angle_1_deg6.799
r_angle_refined_deg1.972
r_angle_other_deg1.108
r_chiral_restr0.127
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms19092
Nucleic Acid Atoms
Solvent Atoms2113
Heterogen Atoms125

Software

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