2GF2

Crystal structure of human hydroxyisobutyrate dehydrogenase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72980.20M LiCl, 0.1M HEPES, 20.0% PEG 6K, 10.0% Ethylen Glycol, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4750.17

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 50.053α = 90
b = 122.745β = 90
c = 200.397γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2005-03-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.97640SLSX10SA

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
12.3848.5699.50.145065450370
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)
2.382.4798.50.5264.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.3848.565037047673262599.420.20730.20730.205170.24677RANDOM35.718
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]
-1.64-1.22.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.987
r_dihedral_angle_4_deg21.62
r_dihedral_angle_3_deg16.458
r_dihedral_angle_1_deg5.307
r_scangle_it1.823
r_angle_refined_deg1.131
r_scbond_it1.128
r_mcangle_it0.715
r_mcbond_it0.489
r_nbtor_refined0.296
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.987
r_dihedral_angle_4_deg21.62
r_dihedral_angle_3_deg16.458
r_dihedral_angle_1_deg5.307
r_scangle_it1.823
r_angle_refined_deg1.131
r_scbond_it1.128
r_mcangle_it0.715
r_mcbond_it0.489
r_nbtor_refined0.296
r_symmetry_vdw_refined0.255
r_nbd_refined0.201
r_symmetry_hbond_refined0.198
r_xyhbond_nbd_refined0.115
r_chiral_restr0.076
r_bond_refined_d0.009
r_gen_planes_refined0.004
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8491
Nucleic Acid Atoms
Solvent Atoms283
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing