1V0J | pdb_00001v0j

Udp-galactopyranose mutase from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1I8TPDB ENTRY 1I8T

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP92770.1M BICINE PH9.0, 1.6M AMMONIUM SULPHATE, 277K, pH 9.00
Crystal Properties
Matthews coefficientSolvent content
469.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.601α = 90
b = 153.733β = 90
c = 137.688γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCDMIRRORS2002-07-15MSINGLE 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
12.2524.5890.13.36.21188969
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)
12.252.3785.20.611.15.3

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1I8T2.2515115830620888.40.2270.2250.240.2660.27RANDOM41.8
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]
-0.60.480.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.992
r_dihedral_angle_4_deg19.199
r_dihedral_angle_3_deg18.997
r_dihedral_angle_1_deg6.57
r_scangle_it2.77
r_scbond_it1.777
r_angle_refined_deg1.543
r_mcangle_it1.162
r_mcbond_it0.707
r_symmetry_hbond_refined0.403
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.992
r_dihedral_angle_4_deg19.199
r_dihedral_angle_3_deg18.997
r_dihedral_angle_1_deg6.57
r_scangle_it2.77
r_scbond_it1.777
r_angle_refined_deg1.543
r_mcangle_it1.162
r_mcbond_it0.707
r_symmetry_hbond_refined0.403
r_symmetry_vdw_refined0.312
r_nbtor_refined0.309
r_nbd_refined0.227
r_xyhbond_nbd_refined0.189
r_chiral_restr0.109
r_bond_refined_d0.014
r_gen_planes_refined0.006
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 Atoms12648
Nucleic Acid Atoms
Solvent Atoms1021
Heterogen Atoms223

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
AMoREphasing