X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.62910.05M ADA, PH 6.6, 0.15-0.25M AMMONIUM SULFATE, 5% GLYCEROL, 8-9% PEG4000
Crystal Properties
Matthews coefficientSolvent content
3.6466.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 145.203α = 90
b = 162.571β = 90
c = 243.459γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-10-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 20.98SOLEILPROXIMA 2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.848.499.10.1938.26.3140232
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.851.363

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 REPLACEMENTTHROUGHOUT5JMN2.847.52133220696198.750.213970.211790.25557RANDOM47.537
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]
-2.152.120.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.592
r_dihedral_angle_4_deg15.807
r_dihedral_angle_3_deg14.216
r_dihedral_angle_1_deg5.912
r_long_range_B_refined5.708
r_long_range_B_other5.708
r_mcangle_it2.169
r_mcangle_other2.169
r_scangle_other2.059
r_mcbond_it1.227
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.592
r_dihedral_angle_4_deg15.807
r_dihedral_angle_3_deg14.216
r_dihedral_angle_1_deg5.912
r_long_range_B_refined5.708
r_long_range_B_other5.708
r_mcangle_it2.169
r_mcangle_other2.169
r_scangle_other2.059
r_mcbond_it1.227
r_mcbond_other1.227
r_angle_refined_deg1.186
r_scbond_it1.157
r_scbond_other1.157
r_angle_other_deg1.09
r_chiral_restr0.043
r_gen_planes_refined0.003
r_bond_refined_d0.002
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 Atoms25988
Nucleic Acid Atoms
Solvent Atoms643
Heterogen Atoms956

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing