2BG5

Crystal Structure of the Phosphoenolpyruvate-binding Enzyme I-Domain from the Thermoanaerobacter tengcongensis PEP: Sugar Phosphotransferase System (PTS)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.1 M SODIUM ACETATE TRIHYDRATE PH 4.6, 12% W/V PEG 4000, 7% V/V MPD
Crystal Properties
Matthews coefficientSolvent content
2.40.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.094α = 90
b = 91.435β = 90
c = 181.847γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110 MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
11.824099.90.0716.5412300554.6
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)
11.821.9499.70.244.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMADTHROUGHOUT1.8230120674224599.80.2090.2080.25RANDOM6.47
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]
-1.3-12.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.041
r_dihedral_angle_4_deg18.255
r_dihedral_angle_3_deg13.416
r_scangle_it4.741
r_dihedral_angle_1_deg4.115
r_scbond_it3.307
r_mcbond_it1.907
r_angle_refined_deg1.876
r_mcangle_it1.866
r_symmetry_vdw_refined0.356
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.041
r_dihedral_angle_4_deg18.255
r_dihedral_angle_3_deg13.416
r_scangle_it4.741
r_dihedral_angle_1_deg4.115
r_scbond_it3.307
r_mcbond_it1.907
r_angle_refined_deg1.876
r_mcangle_it1.866
r_symmetry_vdw_refined0.356
r_symmetry_hbond_refined0.303
r_nbd_refined0.285
r_xyhbond_nbd_refined0.207
r_chiral_restr0.161
r_bond_refined_d0.015
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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 Atoms10084
Nucleic Acid Atoms
Solvent Atoms848
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
SOLVEphasing