1X8E

Crystal structure of Pyrococcus furiosus phosphoglucose isomerase free enzyme


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1X82 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52901.6M tri-sodium citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.141.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.236α = 90
b = 73.865β = 90
c = 77.666γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHYALE MIRRORS2003-08-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU2001.54

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
12.853.45990.1414.94.11019810096
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)
12.82.954.10.4391.74.11359

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1X822.853.459481948148198.420.21770.21770.214840.27586RANDOM24.614
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]
3.74-4.430.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.785
r_scangle_it2.901
r_angle_refined_deg1.763
r_scbond_it1.66
r_mcangle_it1.479
r_angle_other_deg0.906
r_mcbond_it0.795
r_symmetry_vdw_other0.284
r_symmetry_vdw_refined0.25
r_nbd_other0.231
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.785
r_scangle_it2.901
r_angle_refined_deg1.763
r_scbond_it1.66
r_mcangle_it1.479
r_angle_other_deg0.906
r_mcbond_it0.795
r_symmetry_vdw_other0.284
r_symmetry_vdw_refined0.25
r_nbd_other0.231
r_nbd_refined0.201
r_xyhbond_nbd_refined0.185
r_chiral_restr0.105
r_nbtor_other0.092
r_symmetry_hbond_refined0.039
r_bond_refined_d0.02
r_gen_planes_refined0.005
r_gen_planes_other0.003
r_bond_other_d0.002
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3038
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing