4CRD

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
2.7354.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 120.535α = 90
b = 120.535β = 90
c = 120.535γ = 90
Symmetry
Space GroupI 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2009-06-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.15099.50.0811.45.8170772
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)
12.12.151000.512.44.3

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 DIFFRACTIONMADTHROUGHOUT2.185.381581485797.050.19220.190570.22032RANDOM41.817
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_deg35.402
r_dihedral_angle_4_deg16.867
r_dihedral_angle_3_deg13.773
r_dihedral_angle_1_deg6.634
r_angle_other_deg3.645
r_mcangle_it3.145
r_scbond_it2.997
r_mcbond_it2.301
r_mcbond_other2.292
r_angle_refined_deg1.391
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.402
r_dihedral_angle_4_deg16.867
r_dihedral_angle_3_deg13.773
r_dihedral_angle_1_deg6.634
r_angle_other_deg3.645
r_mcangle_it3.145
r_scbond_it2.997
r_mcbond_it2.301
r_mcbond_other2.292
r_angle_refined_deg1.391
r_chiral_restr0.077
r_bond_refined_d0.01
r_gen_planes_other0.006
r_gen_planes_refined0.005
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1868
Nucleic Acid Atoms
Solvent Atoms76
Heterogen Atoms50

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing