5L8Y

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.527720% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES
Crystal Properties
Matthews coefficientSolvent content
2.8556.84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 112.82α = 90
b = 115.94β = 107.43
c = 68.51γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-FCRL2013-10-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.97949DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
12.1457.9797.70.0570.99813.43.345186
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)
12.142.298.10.5782.23.1

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.1457.9743013216297.560.182590.180850.21684RANDOM51.13
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]
4.24-0.851.77-4.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.036
r_dihedral_angle_3_deg15.322
r_dihedral_angle_4_deg14.292
r_long_range_B_refined8.423
r_long_range_B_other8.423
r_scangle_other6.212
r_dihedral_angle_1_deg5.432
r_mcangle_it5.238
r_mcangle_other5.238
r_scbond_it4.065
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.036
r_dihedral_angle_3_deg15.322
r_dihedral_angle_4_deg14.292
r_long_range_B_refined8.423
r_long_range_B_other8.423
r_scangle_other6.212
r_dihedral_angle_1_deg5.432
r_mcangle_it5.238
r_mcangle_other5.238
r_scbond_it4.065
r_scbond_other4.064
r_mcbond_it3.46
r_mcbond_other3.458
r_angle_refined_deg1.461
r_angle_other_deg1.191
r_chiral_restr0.086
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d0.005
r_gen_planes_other0.005
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 Atoms5260
Nucleic Acid Atoms
Solvent Atoms308
Heterogen Atoms59

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
Cootmodel building