X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherin-house determined apo structure

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.24M ammonium formate and 35% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.0941.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 100.322α = 90
b = 103.969β = 90
c = 140.729γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2022-07-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE MASSIF-10.9655ESRFMASSIF-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
11.9548.7641000.9968.16.453820
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.021000.5556.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE1.9548.76453783269099.8920.1890.18630.245938.98
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]
-2.3290.132.199
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.951
r_dihedral_angle_3_deg15.03
r_dihedral_angle_2_deg12.411
r_dihedral_angle_1_deg7.116
r_lrange_it7.033
r_lrange_other7.012
r_scangle_it6.012
r_scangle_other6.012
r_scbond_it4.428
r_scbond_other4.427
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_6_deg15.951
r_dihedral_angle_3_deg15.03
r_dihedral_angle_2_deg12.411
r_dihedral_angle_1_deg7.116
r_lrange_it7.033
r_lrange_other7.012
r_scangle_it6.012
r_scangle_other6.012
r_scbond_it4.428
r_scbond_other4.427
r_mcangle_it4.318
r_mcangle_other4.318
r_mcbond_it3.419
r_mcbond_other3.419
r_angle_refined_deg1.684
r_angle_other_deg0.667
r_nbd_refined0.197
r_nbtor_refined0.165
r_symmetry_nbd_other0.164
r_symmetry_xyhbond_nbd_refined0.158
r_xyhbond_nbd_refined0.149
r_nbd_other0.109
r_symmetry_nbd_refined0.093
r_chiral_restr0.088
r_symmetry_nbtor_other0.076
r_ncsr_local_group_10.076
r_bond_refined_d0.01
r_gen_planes_refined0.01
r_bond_other_d0.003
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6083
Nucleic Acid Atoms
Solvent Atoms205
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing