3B32

Crystal Structure of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5.5277.15100 mM Na acetate, 0.01% Na azide, 21.25% PEG 8000, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Crystal Properties
Matthews coefficientSolvent content
1.9737.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 34.352α = 90
b = 66.096β = 90
c = 57.823γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++Osmic Blue Mirrors2004-10-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU1.5418

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
11.4515.2497.80.04919.43.71174011740
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)
11.451.5394.20.2483.33.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 3CLN1.615.248458845841898.560.200690.197490.26916RANDOM13.911
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]
0.660.32-0.98
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.387
r_dihedral_angle_4_deg18.216
r_dihedral_angle_3_deg13.072
r_dihedral_angle_1_deg4.592
r_scangle_it3.962
r_scbond_it2.379
r_mcangle_it1.279
r_angle_refined_deg1.226
r_mcbond_it0.861
r_symmetry_hbond_refined0.346
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.387
r_dihedral_angle_4_deg18.216
r_dihedral_angle_3_deg13.072
r_dihedral_angle_1_deg4.592
r_scangle_it3.962
r_scbond_it2.379
r_mcangle_it1.279
r_angle_refined_deg1.226
r_mcbond_it0.861
r_symmetry_hbond_refined0.346
r_nbtor_refined0.308
r_nbd_refined0.232
r_xyhbond_nbd_refined0.136
r_symmetry_vdw_refined0.131
r_metal_ion_refined0.089
r_chiral_restr0.076
r_bond_refined_d0.012
r_gen_planes_refined0.004
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_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 Atoms575
Nucleic Acid Atoms
Solvent Atoms106
Heterogen Atoms2

Software

Software
Software NamePurpose
CrystalCleardata collection
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling