5FS7

Crystal structure of the G262S mutant of human apoptosis inducing factor


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.50.2 M LITHIUM SULFATE, 0.1M TRIS, PH 8.5, AND 25% POLY-ETHYLENE GLYCOL 3350
Crystal Properties
Matthews coefficientSolvent content
2.8256.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.41α = 90
b = 114.57β = 90
c = 120.79γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 315rMIRRORS2015-09-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.2ALS8.2.2

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
11.8583.1398.60.129.25.51069112
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)
11.851.9597.41.041.55.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 5FS81.85114.532101544523298.30.180720.178850.21691RANDOM20.89
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]
0.32-20-0.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.025
r_dihedral_angle_4_deg17.511
r_dihedral_angle_3_deg14.6
r_dihedral_angle_1_deg6.08
r_scangle_it3.094
r_mcangle_it2.152
r_scbond_it1.871
r_angle_refined_deg1.444
r_mcbond_it1.306
r_mcbond_other1.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.025
r_dihedral_angle_4_deg17.511
r_dihedral_angle_3_deg14.6
r_dihedral_angle_1_deg6.08
r_scangle_it3.094
r_mcangle_it2.152
r_scbond_it1.871
r_angle_refined_deg1.444
r_mcbond_it1.306
r_mcbond_other1.306
r_angle_other_deg0.764
r_chiral_restr0.085
r_bond_refined_d0.01
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6952
Nucleic Acid Atoms
Solvent Atoms1079
Heterogen Atoms106

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing