X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1W9E 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP277100 mM Sodium Acetate pH 4.6, 200mM Ammonium Acetate, 22% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.2144.22

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 28.937α = 82.59
b = 56.185β = 84.21
c = 100.874γ = 78.59
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2017-11-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.9763ESRFID30B

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
1245.9197.370.087390.10360.054960.9987.573.54055025.18
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)
12.072296.80.6890.81040.42290.7611.533.6

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1W9E245.9136490406197.410.211690.20790.24622RANDOM31.873
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]
2.75-0.58-0.1-0.650.47-2.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.277
r_dihedral_angle_4_deg25.477
r_dihedral_angle_3_deg15.49
r_dihedral_angle_1_deg7.11
r_long_range_B_refined7.012
r_long_range_B_other7.012
r_scangle_other5.094
r_mcangle_it3.535
r_mcangle_other3.534
r_scbond_it3.336
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.277
r_dihedral_angle_4_deg25.477
r_dihedral_angle_3_deg15.49
r_dihedral_angle_1_deg7.11
r_long_range_B_refined7.012
r_long_range_B_other7.012
r_scangle_other5.094
r_mcangle_it3.535
r_mcangle_other3.534
r_scbond_it3.336
r_scbond_other3.335
r_mcbond_it2.358
r_mcbond_other2.354
r_angle_refined_deg1.515
r_angle_other_deg1.246
r_chiral_restr0.063
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4958
Nucleic Acid Atoms
Solvent Atoms262
Heterogen Atoms70

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing