X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4LN6 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH2930.2 M Magnesium Chloride, 0.1M HEPES:NaOH, pH7.5, 25% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.5752.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 210.014α = 90
b = 97.527β = 108.58
c = 191.809γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2017-08-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1.0APS22-BM

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
12.955093.16.433.168692
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.953.06

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 REPLACEMENTTHROUGHOUT4LN62.955068692365993.140.237830.23630.26703RANDOM66.234
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]
0.620.98-4.062.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.648
r_dihedral_angle_3_deg20.011
r_dihedral_angle_4_deg14.856
r_dihedral_angle_1_deg7.598
r_long_range_B_refined6.253
r_long_range_B_other6.253
r_mcangle_it4.151
r_mcangle_other4.151
r_scangle_other4.142
r_mcbond_it2.514
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.648
r_dihedral_angle_3_deg20.011
r_dihedral_angle_4_deg14.856
r_dihedral_angle_1_deg7.598
r_long_range_B_refined6.253
r_long_range_B_other6.253
r_mcangle_it4.151
r_mcangle_other4.151
r_scangle_other4.142
r_mcbond_it2.514
r_mcbond_other2.514
r_scbond_it2.498
r_scbond_other2.498
r_angle_refined_deg1.896
r_angle_other_deg1.067
r_chiral_restr0.102
r_bond_refined_d0.015
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms22800
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms140

Software

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