2CMW | pdb_00002cmw

Structure of Human Casein kinase 1 gamma-1 in complex with 2-(2- Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CHLPDB ENTRY 2CHL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.50.1M BIS-TRIS PH 5.5, 0.05M AMMONIUM ACETATE, 12% PEG 10K
Crystal Properties
Matthews coefficientSolvent content
2.5752

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.219α = 90
b = 57.166β = 90
c = 129.229γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2006-05-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.755099.70.0716.767.83382663.623.56
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)
11.751.8598.80.463.626.72

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2CHL1.755036288191499.80.1670.1650.170.2040.21RANDOM29.41
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]
1.360.27-1.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.245
r_dihedral_angle_4_deg16.037
r_dihedral_angle_3_deg13.651
r_scangle_it7.834
r_scbond_it6.045
r_dihedral_angle_1_deg5.91
r_mcangle_it4.225
r_mcbond_it2.893
r_angle_refined_deg1.314
r_angle_other_deg0.973
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.245
r_dihedral_angle_4_deg16.037
r_dihedral_angle_3_deg13.651
r_scangle_it7.834
r_scbond_it6.045
r_dihedral_angle_1_deg5.91
r_mcangle_it4.225
r_mcbond_it2.893
r_angle_refined_deg1.314
r_angle_other_deg0.973
r_symmetry_vdw_other0.217
r_nbd_refined0.208
r_nbd_other0.188
r_nbtor_refined0.186
r_xyhbond_nbd_refined0.148
r_symmetry_hbond_refined0.12
r_symmetry_vdw_refined0.103
r_nbtor_other0.091
r_chiral_restr0.078
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
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 Atoms2385
Nucleic Acid Atoms
Solvent Atoms293
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing