7Q2B

mycolic acid methyltransferase Hma (MmaA4) from Mycobac-terium tuberculosis in complex with ZT218


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2FK7 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5285BisTris 50 mM, PEG 3350 4% (w/v), pH 6.5
Crystal Properties
Matthews coefficientSolvent content
2.6753.97

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.289α = 90
b = 57.289β = 90
c = 205.992γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2011-10-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.93930ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Rrim I (All)CC (Half)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
11.8540.2199.80.0820.090.99611.495.9834499
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.851.9699.70.8050.880.7521.776.02

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2FK71.8540.2531602170396.260.168840.166810.2059RANDOM51.767
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]
0.540.270.54-1.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.627
r_dihedral_angle_4_deg20.782
r_dihedral_angle_3_deg13.002
r_long_range_B_refined8.521
r_long_range_B_other8.519
r_scangle_other8.472
r_scbond_other6.85
r_scbond_it6.848
r_dihedral_angle_1_deg6.327
r_mcangle_other6.082
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.627
r_dihedral_angle_4_deg20.782
r_dihedral_angle_3_deg13.002
r_long_range_B_refined8.521
r_long_range_B_other8.519
r_scangle_other8.472
r_scbond_other6.85
r_scbond_it6.848
r_dihedral_angle_1_deg6.327
r_mcangle_other6.082
r_mcangle_it6.081
r_mcbond_it5.522
r_mcbond_other5.514
r_angle_refined_deg1.338
r_angle_other_deg1.331
r_chiral_restr0.067
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_gen_planes_other0.006
r_bond_other_d0.005
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2279
Nucleic Acid Atoms
Solvent Atoms160
Heterogen Atoms26

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
XSCALEdata scaling