3NNA

Crystal Structure of CUGBP1 RRM1/2-RNA Complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52770.2 M ammonium acetate, 45% MPD, 0.1 M Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.2846.03

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 47.367α = 90
b = 70.061β = 90
c = 131.706γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152008-09-30MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29A0.97920, 0.97880, 0.96360NSLSX29A

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
11.8995099.80.04236.33.83333122
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)
11.8991.9799.90.3663.73.83325

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.89920333311677489799.670.209360.209360.207410.24775RANDOM30.591
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]
-0.85-0.361.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.291
r_dihedral_angle_4_deg20.777
r_dihedral_angle_3_deg15.542
r_dihedral_angle_1_deg10.911
r_sphericity_free5.218
r_scangle_it3.824
r_scbond_it2.509
r_sphericity_bonded1.887
r_mcangle_it1.615
r_angle_refined_deg1.268
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.291
r_dihedral_angle_4_deg20.777
r_dihedral_angle_3_deg15.542
r_dihedral_angle_1_deg10.911
r_sphericity_free5.218
r_scangle_it3.824
r_scbond_it2.509
r_sphericity_bonded1.887
r_mcangle_it1.615
r_angle_refined_deg1.268
r_rigid_bond_restr1.205
r_mcbond_it0.922
r_angle_other_deg0.666
r_mcbond_other0.307
r_chiral_restr0.092
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1375
Nucleic Acid Atoms103
Solvent Atoms91
Heterogen Atoms

Software

Software
Software NamePurpose
CBASSdata collection
SHARPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling