2V40

Human Adenylosuccinate synthetase isozyme 2 in complex with GDP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.20.1 M TRIS PH 8.2, 0.2 M TRI-METHYLAMINE N-OXIDE, 24% PEG 2000 MME
Crystal Properties
Matthews coefficientSolvent content
2.856.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 155.41α = 90
b = 155.41β = 90
c = 82.12γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2007-04-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.929.3799.80.0826.916.9463022
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)
11.921000.21313.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1LOO1.929.3743924234499.80.1660.1650.198RANDOM25.45
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.049
r_dihedral_angle_4_deg16.816
r_dihedral_angle_3_deg12.66
r_dihedral_angle_1_deg5.184
r_scangle_it3.582
r_scbond_it2.25
r_mcangle_it1.447
r_angle_refined_deg1.372
r_mcbond_it0.877
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.049
r_dihedral_angle_4_deg16.816
r_dihedral_angle_3_deg12.66
r_dihedral_angle_1_deg5.184
r_scangle_it3.582
r_scbond_it2.25
r_mcangle_it1.447
r_angle_refined_deg1.372
r_mcbond_it0.877
r_nbtor_refined0.305
r_nbd_refined0.197
r_symmetry_vdw_refined0.185
r_symmetry_hbond_refined0.179
r_xyhbond_nbd_refined0.143
r_chiral_restr0.094
r_bond_refined_d0.014
r_gen_planes_refined0.005
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_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 Atoms3256
Nucleic Acid Atoms
Solvent Atoms538
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing