1S4E

Pyrococcus furiosus galactokinase in complex with galactose, ADP and magnesium


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8290Ammonium sulphate, Tris-HCl, galactose, ADP, magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
4.9174.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 211.974α = 90
b = 355.672β = 90
c = 165.613γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4Mirrors2001-04-25MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.97950, 0.97973, 0.93928ESRFID14-4

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
12.92599.50.0617.813.5413702470
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)
2.92.970.383.4

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 DIFFRACTIONMADTHROUGHOUTMAD phased model2.910134320127499682199.950.232150.232150.230180.26972RANDOM64
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]
-2.440.082.36
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.063
r_scangle_it2.376
r_scbond_it1.708
r_angle_refined_deg1.659
r_angle_other_deg1.015
r_mcangle_it0.745
r_mcbond_it0.393
r_symmetry_vdw_refined0.262
r_symmetry_vdw_other0.239
r_nbd_other0.231
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg7.063
r_scangle_it2.376
r_scbond_it1.708
r_angle_refined_deg1.659
r_angle_other_deg1.015
r_mcangle_it0.745
r_mcbond_it0.393
r_symmetry_vdw_refined0.262
r_symmetry_vdw_other0.239
r_nbd_other0.231
r_nbd_refined0.222
r_xyhbond_nbd_refined0.157
r_symmetry_hbond_refined0.115
r_chiral_restr0.107
r_nbtor_other0.093
r_bond_refined_d0.015
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms22351
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms360

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
MLPHAREphasing