1MCR

PRINCIPLES AND PITFALLS IN DESIGNING SITE DIRECTED PEPTIDE LIGANDS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1THE COMPLEX WAS PREPARED BY DIFFUSION OF THE PEPTIDE INTO THE CRYSTAL.
Crystal Properties
Matthews coefficientSolvent content
3.0559.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.3α = 90
b = 72.3β = 90
c = 185.9γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRON1.0Photon Factory

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 DIFFRACTION2.761.5111400.204
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_tor35.1
p_staggered_tor24.7
p_planar_tor8.1
p_multtor_nbd0.257
p_xhyhbond_nbd0.202
p_singtor_nbd0.184
p_chiral_restr0.122
p_angle_d0.029
p_planar_d0.027
p_bond_d0.013
RMS Deviations
KeyRefinement Restraint Deviation
p_orthonormal_tor35.1
p_staggered_tor24.7
p_planar_tor8.1
p_multtor_nbd0.257
p_xhyhbond_nbd0.202
p_singtor_nbd0.184
p_chiral_restr0.122
p_angle_d0.029
p_planar_d0.027
p_bond_d0.013
p_plane_restr0.009
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_xyhbond_nbd
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3231
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
X-PLORmodel building
PROLSQrefinement
X-PLORrefinement
X-PLORphasing