2FCU

SyrB2 with alpha-ketoglutarate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5277.1515% PEG 3350, 250 mM Na formate, spermine tetra-HCl, n-decanoyl sucrose, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.15K
Crystal Properties
Matthews coefficientSolvent content
2.3447.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.263α = 90
b = 90.032β = 90
c = 128.769γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHdouble crystal monochromator2005-06-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-21.0332SSRLBL9-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.642.898.70.07114.258734587345
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6496.10.39634.7

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.642.88727481490578498.580.189120.187680.21179RANDOM15.36
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]
-0.220.31-0.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.745
r_dihedral_angle_4_deg15.885
r_dihedral_angle_3_deg13.777
r_dihedral_angle_1_deg6.586
r_scangle_it2.927
r_scbond_it2.033
r_angle_other_deg1.674
r_angle_refined_deg1.38
r_mcangle_it1.288
r_mcbond_it1.126
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.745
r_dihedral_angle_4_deg15.885
r_dihedral_angle_3_deg13.777
r_dihedral_angle_1_deg6.586
r_scangle_it2.927
r_scbond_it2.033
r_angle_other_deg1.674
r_angle_refined_deg1.38
r_mcangle_it1.288
r_mcbond_it1.126
r_symmetry_vdw_other0.313
r_nbd_refined0.209
r_nbd_other0.202
r_mcbond_other0.189
r_nbtor_refined0.184
r_symmetry_hbond_refined0.135
r_symmetry_vdw_refined0.128
r_xyhbond_nbd_refined0.106
r_nbtor_other0.087
r_chiral_restr0.085
r_bond_refined_d0.011
r_gen_planes_refined0.005
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4850
Nucleic Acid Atoms
Solvent Atoms434
Heterogen Atoms54

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
CCP4data scaling
SHARPphasing