X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5NJ5 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8293NULL
Crystal Properties
Matthews coefficientSolvent content
2.2946.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.63α = 90
b = 173.53β = 90
c = 83.06γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2015-09-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

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
11.486.7697.70.1150.1240.0480.9979.66.934906912.1
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)
11.41.4495.61.1251.2170.4610.476.8

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 SYNTHESISTHROUGHOUT5NJ51.486.763316431742597.590.13240.13030.1712RANDOM16.345
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]
-8.45-0.482.086.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.021
r_dihedral_angle_4_deg15.298
r_sphericity_free13.63
r_dihedral_angle_3_deg12.272
r_sphericity_bonded6.329
r_dihedral_angle_1_deg6.057
r_rigid_bond_restr1.576
r_angle_refined_deg1.396
r_angle_other_deg0.898
r_chiral_restr0.086
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.021
r_dihedral_angle_4_deg15.298
r_sphericity_free13.63
r_dihedral_angle_3_deg12.272
r_sphericity_bonded6.329
r_dihedral_angle_1_deg6.057
r_rigid_bond_restr1.576
r_angle_refined_deg1.396
r_angle_other_deg0.898
r_chiral_restr0.086
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13905
Nucleic Acid Atoms
Solvent Atoms2217
Heterogen Atoms180

Software

Software
Software NamePurpose
Aimlessdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
REFMACphasing