1QGD

TRANSKETOLASE FROM ESCHERICHIA COLI


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1TRKPDB ENTRY 1TRK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.4pH 6.4
Crystal Properties
Matthews coefficientSolvent content
2.549

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 74.85α = 90
b = 126β = 90
c = 151.05γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298IMAGE PLATEMARRESEARCH1994-07-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7BEMBL/DESY, HAMBURGBW7B

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
11.91098.20.116.34.6850370323.6
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)
11.91.9797.10.3234.33.29

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1TRK1.910104778213297.50.1320.176RANDOM18.2
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]
0.6260.161-0.75
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.6
p_staggered_tor15.9
p_scangle_it8.001
p_scbond_it5.936
p_planar_tor4.3
p_mcangle_it3.174
p_mcbond_it2.684
p_multtor_nbd0.247
p_singtor_nbd0.171
p_xyhbond_nbd0.154
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.6
p_staggered_tor15.9
p_scangle_it8.001
p_scbond_it5.936
p_planar_tor4.3
p_mcangle_it3.174
p_mcbond_it2.684
p_multtor_nbd0.247
p_singtor_nbd0.171
p_xyhbond_nbd0.154
p_chiral_restr0.149
p_planar_d0.037
p_angle_d0.03
p_plane_restr0.025
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms10144
Nucleic Acid Atoms
Solvent Atoms1065
Heterogen Atoms64

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement