2H5A

Complex of the enzyme PMM/PGM with xylose 1-phosphate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5290Na, K tartrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.2645.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.008α = 90
b = 74.551β = 90
c = 86.091γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100 MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-ID

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
11.7256.896.10.0634719446057
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)
11.721.7990.60.385

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 DIFFRACTIONrefinementTHROUGHOUT1.7256.84490144901237596.740.177360.175540.21317RANDOM21.303
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]
-0.66-1.652.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.79
r_dihedral_angle_4_deg16.183
r_dihedral_angle_3_deg13.493
r_dihedral_angle_1_deg5.457
r_scangle_it3.015
r_scbond_it1.83
r_angle_refined_deg1.188
r_mcangle_it1.063
r_mcbond_it0.625
r_nbtor_refined0.306
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.79
r_dihedral_angle_4_deg16.183
r_dihedral_angle_3_deg13.493
r_dihedral_angle_1_deg5.457
r_scangle_it3.015
r_scbond_it1.83
r_angle_refined_deg1.188
r_mcangle_it1.063
r_mcbond_it0.625
r_nbtor_refined0.306
r_symmetry_vdw_refined0.209
r_symmetry_hbond_refined0.207
r_nbd_refined0.197
r_xyhbond_nbd_refined0.127
r_metal_ion_refined0.101
r_chiral_restr0.078
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_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 Atoms3449
Nucleic Acid Atoms
Solvent Atoms526
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data scaling