1U0T

Crystal structure of Mycobacterium tuberculosis NAD kinase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16298PEG 4000, MES buffer, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00
Crystal Properties
Matthews coefficientSolvent content
2.4649.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.757α = 90
b = 145.655β = 90
c = 68.713γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-04-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
12.35098.30.16.7291102

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.3504281319410.2280.2260.289RANDOM35.84
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]
0.760.62-1.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.952
r_scangle_it4.508
r_scbond_it2.831
r_angle_refined_deg1.901
r_mcangle_it1.76
r_mcbond_it0.964
r_symmetry_vdw_refined0.261
r_nbd_refined0.249
r_xyhbond_nbd_refined0.217
r_symmetry_hbond_refined0.176
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.952
r_scangle_it4.508
r_scbond_it2.831
r_angle_refined_deg1.901
r_mcangle_it1.76
r_mcbond_it0.964
r_symmetry_vdw_refined0.261
r_nbd_refined0.249
r_xyhbond_nbd_refined0.217
r_symmetry_hbond_refined0.176
r_chiral_restr0.146
r_bond_refined_d0.019
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4088
Nucleic Acid Atoms
Solvent Atoms276
Heterogen Atoms

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing
REFMACrefinement
CCP4data scaling