X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP52933.15M ammonium sulfate 100 mM sodium citrate pH 5.0
Crystal Properties
Matthews coefficientSolvent content
3.2261.74

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.57α = 90
b = 54.57β = 90
c = 208.01γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 20.9786SOLEILPROXIMA 2

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
11.869.341000.120.99813.19.13037920
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)
11.81.8499.91.90.4598.7

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 REPLACEMENTTHROUGHOUT1.852.7828686159599.970.17010.16850.1994RANDOM27.017
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]
0.160.16-0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.538
r_dihedral_angle_3_deg13.821
r_dihedral_angle_4_deg9.54
r_dihedral_angle_1_deg5.9
r_angle_refined_deg1.796
r_mcangle_it1.448
r_angle_other_deg1.016
r_mcbond_it0.925
r_mcbond_other0.895
r_chiral_restr0.114
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.538
r_dihedral_angle_3_deg13.821
r_dihedral_angle_4_deg9.54
r_dihedral_angle_1_deg5.9
r_angle_refined_deg1.796
r_mcangle_it1.448
r_angle_other_deg1.016
r_mcbond_it0.925
r_mcbond_other0.895
r_chiral_restr0.114
r_bond_refined_d0.014
r_gen_planes_refined0.012
r_gen_planes_other0.01
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1687
Nucleic Acid Atoms
Solvent Atoms183
Heterogen Atoms255

Software

Software
Software NamePurpose
MOSFLMdata collection
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
PHASERphasing