2VXK

Structural comparison between Aspergillus fumigatus and human GNA1


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.1943.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.606α = 90
b = 100.826β = 90
c = 55.35γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray10CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
11.82098.20.0321.24.618376
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)
11.81.86980.1510.54.6

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 DIFFRACTIONSADTHROUGHOUTNONE1.8201778058298.40.1790.1780.218RANDOM12.1
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]
-0.23-0.010.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.125
r_dihedral_angle_4_deg16.508
r_dihedral_angle_3_deg15.453
r_dihedral_angle_1_deg5.507
r_scangle_it3.481
r_scbond_it2.244
r_angle_refined_deg1.546
r_mcangle_it1.248
r_mcbond_it0.848
r_nbtor_refined0.314
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.125
r_dihedral_angle_4_deg16.508
r_dihedral_angle_3_deg15.453
r_dihedral_angle_1_deg5.507
r_scangle_it3.481
r_scbond_it2.244
r_angle_refined_deg1.546
r_mcangle_it1.248
r_mcbond_it0.848
r_nbtor_refined0.314
r_symmetry_hbond_refined0.243
r_nbd_refined0.219
r_symmetry_vdw_refined0.203
r_xyhbond_nbd_refined0.153
r_chiral_restr0.102
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms1314
Nucleic Acid Atoms
Solvent Atoms144
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement