2TUN

CONFORMATIONAL CHANGES IN THE (ALA-84-VAL) MUTANT OF TUMOR NECROSIS FACTOR


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
3.5765.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 166α = 90
b = 166β = 90
c = 93.7γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION3.193153250.198
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor31
p_staggered_tor17.7
p_planar_tor7.3
p_scangle_it3.301
p_mcangle_it3.21
p_scbond_it1.837
p_mcbond_it1.807
p_multtor_nbd0.29
p_singtor_nbd0.23
p_xhyhbond_nbd0.18
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor31
p_staggered_tor17.7
p_planar_tor7.3
p_scangle_it3.301
p_mcangle_it3.21
p_scbond_it1.837
p_mcbond_it1.807
p_multtor_nbd0.29
p_singtor_nbd0.23
p_xhyhbond_nbd0.18
p_planar_d0.07
p_chiral_restr0.05
p_angle_d0.037
p_bond_d0.018
p_plane_restr0.007
p_angle_deg
p_hb_or_metal_coord
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7086
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
SHARPphasing
PROLSQrefinement