X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293.150.9 M potassium chloride, 19 % (w/v) PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.3146.84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.736α = 90
b = 106.174β = 90
c = 76.209γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2016-06-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM141.7712ESRFBM14

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
12.543.5699.10.1420.1490.0410.99714.412.55119
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)
12.52.6931.1761.2720.4730.6336.9

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 DIFFRACTIONSADTHROUGHOUT2.543.56484426298.90.20570.20240.2657RANDOM41.74
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]
-1.682.03-0.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.163
r_dihedral_angle_4_deg22.647
r_dihedral_angle_3_deg16.849
r_dihedral_angle_1_deg6.157
r_angle_refined_deg1.598
r_angle_other_deg0.964
r_chiral_restr0.091
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.004
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.163
r_dihedral_angle_4_deg22.647
r_dihedral_angle_3_deg16.849
r_dihedral_angle_1_deg6.157
r_angle_refined_deg1.598
r_angle_other_deg0.964
r_chiral_restr0.091
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms894
Nucleic Acid Atoms
Solvent Atoms51
Heterogen Atoms2

Software

Software
Software NamePurpose
XDSdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
REFMACphasing
XDSdata reduction