1NRQ

CRYSTALLOGRAPHIC STRUCTURES OF THROMBIN COMPLEXED WITH THROMBIN RECEPTOR PEPTIDES: EXISTENCE OF EXPECTED AND NOVEL BINDING MODES


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.8857.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 130.4α = 90
b = 52.1β = 101
c = 63.5γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

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

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
13.5153556

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 DIFFRACTION3.57235560.2170.217
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_tor34.5
p_staggered_tor23.6
p_planar_tor2
p_scangle_it0.88
p_mcangle_it0.64
p_scbond_it0.51
p_xhyhbond_nbd0.38
p_multtor_nbd0.36
p_mcbond_it0.34
p_singtor_nbd0.27
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor34.5
p_staggered_tor23.6
p_planar_tor2
p_scangle_it0.88
p_mcangle_it0.64
p_scbond_it0.51
p_xhyhbond_nbd0.38
p_multtor_nbd0.36
p_mcbond_it0.34
p_singtor_nbd0.27
p_chiral_restr0.11
p_planar_d0.061
p_angle_d0.057
p_bond_d0.029
p_plane_restr0.012
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 Atoms2200
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
PROLSQrefinement