2J6O

ATYPICAL POLYPROLINE RECOGNITION BY THE CMS N-TERMINAL SH3 DOMAIN. CMS:CD2 HETEROTRIMER


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.520% PEG3000, 0.1M ACETATE PH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.3447.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.391α = 90
b = 66.391β = 90
c = 68.736γ = 90
Symmetry
Space GroupI 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCHMIRRORS2004-06-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR591

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
12.2234.36980.1125.0216.66393333
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)
12.222.2686.60.4115.7414.22

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 REPLACEMENTTHROUGHOUTCMSA-CBL-B STRUCTURE2.2347.73393217798.10.2430.2410.286RANDOM24.85
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]
-0.21-0.210.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.944
r_dihedral_angle_4_deg17.052
r_dihedral_angle_3_deg16.883
r_dihedral_angle_1_deg5.75
r_scangle_it3.007
r_mcangle_it2.31
r_scbond_it2.058
r_mcbond_it1.482
r_angle_refined_deg1.306
r_nbtor_refined0.304
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg29.944
r_dihedral_angle_4_deg17.052
r_dihedral_angle_3_deg16.883
r_dihedral_angle_1_deg5.75
r_scangle_it3.007
r_mcangle_it2.31
r_scbond_it2.058
r_mcbond_it1.482
r_angle_refined_deg1.306
r_nbtor_refined0.304
r_symmetry_vdw_refined0.256
r_nbd_refined0.201
r_symmetry_hbond_refined0.196
r_xyhbond_nbd_refined0.172
r_chiral_restr0.077
r_bond_refined_d0.01
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_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_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 Atoms534
Nucleic Acid Atoms
Solvent Atoms46
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
TRUNCATEdata scaling
AMoREphasing