2HGT

STRUCTURE OF THE HIRUGEN AND HIRULOG 1 COMPLEXES OF ALPHA-THROMBIN


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5351.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.65α = 90
b = 72.4β = 100.76
c = 72.82γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

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

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTION2.270.163
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_tor28.2
p_staggered_tor23.2
p_planar_tor2.7
p_scangle_it1.78
p_mcangle_it1.24
p_scbond_it1.06
p_mcbond_it0.66
p_multtor_nbd0.3
p_xhyhbond_nbd0.28
p_singtor_nbd0.22
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor28.2
p_staggered_tor23.2
p_planar_tor2.7
p_scangle_it1.78
p_mcangle_it1.24
p_scbond_it1.06
p_mcbond_it0.66
p_multtor_nbd0.3
p_xhyhbond_nbd0.28
p_singtor_nbd0.22
p_chiral_restr0.2
p_planar_d0.052
p_angle_d0.049
p_bond_d0.02
p_plane_restr0.015
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 Atoms2394
Nucleic Acid Atoms
Solvent Atoms222
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement