2ZI9

C4S-E247A dCK variant of dCK in complex with cladribine+ADP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52951.0M Sodium Citrate, 100mM Hepes, pH7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.2745.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.39α = 90
b = 132.71β = 90
c = 157.47γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2007-07-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

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
12.513098.40.08411.53.92041520415
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)
2.512.6693.60.642.13.83068

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 DIFFRACTIONRigid body refinementTHROUGHOUT2.513018169204697.570.238780.228280.33226RANDOM59.044
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]
4.21-3.21-1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.731
r_dihedral_angle_3_deg20.413
r_dihedral_angle_4_deg20
r_dihedral_angle_1_deg6.96
r_scangle_it2.075
r_angle_refined_deg1.636
r_scbond_it1.35
r_mcangle_it1.186
r_mcbond_it0.653
r_symmetry_hbond_refined0.365
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.731
r_dihedral_angle_3_deg20.413
r_dihedral_angle_4_deg20
r_dihedral_angle_1_deg6.96
r_scangle_it2.075
r_angle_refined_deg1.636
r_scbond_it1.35
r_mcangle_it1.186
r_mcbond_it0.653
r_symmetry_hbond_refined0.365
r_nbtor_refined0.32
r_symmetry_vdw_refined0.259
r_nbd_refined0.245
r_xyhbond_nbd_refined0.187
r_chiral_restr0.098
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3838
Nucleic Acid Atoms
Solvent Atoms162
Heterogen Atoms92

Software

Software
Software NamePurpose
REFMACrefinement
SERGUIdata collection
XDSdata reduction
XDSdata scaling
MOLREPphasing