4CRA

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.52M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL
Crystal Properties
Matthews coefficientSolvent content
2.7655.41

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 120.99α = 90
b = 120.99β = 90
c = 120.99γ = 90
Symmetry
Space GroupI 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN A200MIRRORS2010-06-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E+

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.823.899.10.0912.34.6272232
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.81.8598.10.941.64.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.885.6624736130794.680.18590.184690.20868RANDOM23.709
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
r_dihedral_angle_2_deg35.631
r_dihedral_angle_4_deg20.183
r_dihedral_angle_3_deg11.906
r_dihedral_angle_1_deg5.93
r_long_range_B_refined4.641
r_long_range_B_other4.414
r_angle_other_deg4.118
r_scangle_other2.341
r_scbond_it1.914
r_mcangle_it1.854
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.631
r_dihedral_angle_4_deg20.183
r_dihedral_angle_3_deg11.906
r_dihedral_angle_1_deg5.93
r_long_range_B_refined4.641
r_long_range_B_other4.414
r_angle_other_deg4.118
r_scangle_other2.341
r_scbond_it1.914
r_mcangle_it1.854
r_mcangle_other1.854
r_scbond_other1.386
r_angle_refined_deg1.129
r_mcbond_it1.104
r_mcbond_other1.103
r_chiral_restr0.073
r_bond_refined_d0.007
r_gen_planes_other0.005
r_gen_planes_refined0.004
r_bond_other_d
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1880
Nucleic Acid Atoms
Solvent Atoms215
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing