6DW4

SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH298100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Crystal Properties
Matthews coefficientSolvent content
2.0239.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.324α = 90
b = 142.272β = 114.08
c = 98.438γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2016-08-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.97920APS24-ID-C

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
11.9989.8795.10.080.99912.63129994
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0387.70.6820.5182.7

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 DIFFRACTIONTHROUGHOUT1.9989.87123471651294.950.170980.169330.20202RANDOM31.635
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]
-0.67-0.070.040.5
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.294
r_dihedral_angle_4_deg17.485
r_dihedral_angle_3_deg15.869
r_long_range_B_refined6.86
r_long_range_B_other6.796
r_dihedral_angle_1_deg5.727
r_scangle_other3.277
r_mcangle_it2.688
r_mcangle_other2.688
r_angle_refined_deg2.154
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.294
r_dihedral_angle_4_deg17.485
r_dihedral_angle_3_deg15.869
r_long_range_B_refined6.86
r_long_range_B_other6.796
r_dihedral_angle_1_deg5.727
r_scangle_other3.277
r_mcangle_it2.688
r_mcangle_other2.688
r_angle_refined_deg2.154
r_scbond_other1.997
r_scbond_it1.995
r_mcbond_it1.586
r_mcbond_other1.586
r_angle_other_deg1.123
r_chiral_restr0.128
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms15732
Nucleic Acid Atoms
Solvent Atoms868
Heterogen Atoms385

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing