2JAM

Crystal structure of human calmodulin-dependent protein kinase I G


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1A06PDB ENTRY 1A06

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.20M NA(MALONATE), 0.1M BTPROP PH 7.5, 20.0% PEG 3350, 10.0% ETGLY
Crystal Properties
Matthews coefficientSolvent content
2.2545

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.666α = 65.45
b = 53.736β = 71.91
c = 64.177γ = 73.84
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORS2006-10-19MSINGLE 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
11.733.3698.90.0512.822.79640172
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)
11.71.79930.282.972.31

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1A061.756.8962408160998.90.1570.1550.231RANDOM19.66
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]
0.58-0.810.32-0.050.11-0.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.943
r_dihedral_angle_4_deg16.943
r_dihedral_angle_3_deg12.321
r_scangle_it9.727
r_scbond_it8.362
r_mcangle_it7.112
r_mcbond_it6.226
r_dihedral_angle_1_deg6.109
r_angle_refined_deg1.364
r_angle_other_deg0.899
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.943
r_dihedral_angle_4_deg16.943
r_dihedral_angle_3_deg12.321
r_scangle_it9.727
r_scbond_it8.362
r_mcangle_it7.112
r_mcbond_it6.226
r_dihedral_angle_1_deg6.109
r_angle_refined_deg1.364
r_angle_other_deg0.899
r_symmetry_vdw_other0.247
r_symmetry_hbond_refined0.21
r_nbd_refined0.206
r_nbd_other0.182
r_nbtor_refined0.176
r_xyhbond_nbd_refined0.139
r_nbtor_other0.087
r_chiral_restr0.084
r_symmetry_vdw_refined0.081
r_bond_refined_d0.013
r_gen_planes_refined0.004
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 Atoms4513
Nucleic Acid Atoms
Solvent Atoms320
Heterogen Atoms67

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing