2RC3

Crystal structure of CBS domain, NE2398


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.22970.1M Na(OAC) pH 5.2, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 297K
Crystal Properties
Matthews coefficientSolvent content
2.0941.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 53.195α = 90
b = 95.641β = 90
c = 99.759γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCD2007-06-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-B0.91970APS23-ID-B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.65099.60.1370.1377.811.6679936799315.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.61.6696.80.6820.6821.573.26501

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 DIFFRACTIONSADTHROUGHOUT1.650668396683967698.750.188070.188070.187590.23595RANDOM17.641
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]
-0.360.340.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.207
r_dihedral_angle_4_deg18.004
r_dihedral_angle_3_deg13.625
r_dihedral_angle_1_deg5.576
r_scangle_it3.078
r_scbond_it1.938
r_angle_refined_deg1.422
r_mcangle_it1.342
r_mcbond_it0.891
r_nbtor_refined0.295
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.207
r_dihedral_angle_4_deg18.004
r_dihedral_angle_3_deg13.625
r_dihedral_angle_1_deg5.576
r_scangle_it3.078
r_scbond_it1.938
r_angle_refined_deg1.422
r_mcangle_it1.342
r_mcbond_it0.891
r_nbtor_refined0.295
r_symmetry_vdw_refined0.205
r_nbd_refined0.194
r_xyhbond_nbd_refined0.155
r_symmetry_hbond_refined0.13
r_chiral_restr0.082
r_bond_refined_d0.009
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3934
Nucleic Acid Atoms
Solvent Atoms710
Heterogen Atoms215

Software

Software
Software NamePurpose
REFMACrefinement
MAR345data collection
HKL-2000data reduction
HKL-2000data scaling
SOLVEphasing