1H9M | pdb_00001h9m

Two crystal structures of the cytoplasmic molybdate-binding protein ModG suggest a novel cooperative binding mechanism and provide insights into ligand-binding specificity. PEG-grown form with molybdate bound


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1H9J 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.5VAPOUR DIFFUSION. 20% PEG 4000, 5% ISOPROPANOL IN 100MM HEPES PH7.5 WITH 2MM NA2MOO4., pH 7.50
Crystal Properties
Matthews coefficientSolvent content
1.3441

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.96α = 90
b = 81.96β = 90
c = 93.417γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH1999-06-15MSINGLE 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
11.65411000.04441.712.428231-319.9
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)
11.651.681000.1078.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1H9J1.654028231138598.70.1910.190.226RANDOM27
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
p_transverse_tor51.7
p_staggered_tor14.3
p_scangle_it6.918
p_scbond_it4.995
p_mcbond_it4.43
p_planar_tor4.4
p_mcangle_it3.967
p_multtor_nbd0.265
p_singtor_nbd0.18
p_chiral_restr0.162
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor51.7
p_staggered_tor14.3
p_scangle_it6.918
p_scbond_it4.995
p_mcbond_it4.43
p_planar_tor4.4
p_mcangle_it3.967
p_multtor_nbd0.265
p_singtor_nbd0.18
p_chiral_restr0.162
p_xyhbond_nbd0.131
p_planar_d0.043
p_angle_d0.038
p_bond_d0.026
p_plane_restr0.0233
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1954
Nucleic Acid Atoms
Solvent Atoms79
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing