1HGT

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


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.5651.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.8α = 90
b = 71.8β = 100.9
c = 72.6γ = 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 DIFFRACTION2.270.167
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_tor29.3
p_staggered_tor25.5
p_planar_tor3.1
p_scangle_it1.65
p_mcangle_it1.03
p_scbond_it1.02
p_mcbond_it0.56
p_multtor_nbd0.32
p_xhyhbond_nbd0.31
p_chiral_restr0.22
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor29.3
p_staggered_tor25.5
p_planar_tor3.1
p_scangle_it1.65
p_mcangle_it1.03
p_scbond_it1.02
p_mcbond_it0.56
p_multtor_nbd0.32
p_xhyhbond_nbd0.31
p_chiral_restr0.22
p_singtor_nbd0.22
p_planar_d0.055
p_angle_d0.044
p_bond_d0.021
p_plane_restr0.017
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 Atoms2435
Nucleic Acid Atoms
Solvent Atoms243
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement