3HXT

Structure of human MTHFS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.6298100mM HEPES, pH6.6, 20mM MgCl2.6H2O, 20mM NiCl2.6H2O, 20% (w/v) PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2545.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.705α = 90
b = 145.122β = 90
c = 59.218γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray298CCDADSC QUANTUM 3152008-12-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.95099.7170111701122
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.91.9399.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1U3G1.930.942170111613785998.880.2120.210080.25019RANDOM22.33
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]
1.98-0.33-1.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.285
r_dihedral_angle_4_deg14.473
r_dihedral_angle_3_deg12.894
r_sphericity_bonded6.95
r_dihedral_angle_1_deg6.225
r_scangle_it4.719
r_scbond_it2.719
r_mcangle_it2.448
r_rigid_bond_restr1.674
r_mcbond_it1.289
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.285
r_dihedral_angle_4_deg14.473
r_dihedral_angle_3_deg12.894
r_sphericity_bonded6.95
r_dihedral_angle_1_deg6.225
r_scangle_it4.719
r_scbond_it2.719
r_mcangle_it2.448
r_rigid_bond_restr1.674
r_mcbond_it1.289
r_angle_refined_deg1.14
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_sphericity_free
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1557
Nucleic Acid Atoms
Solvent Atoms156
Heterogen Atoms11

Software

Software
Software NamePurpose
HKL-2000data collection
BALBESphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling