2FP2

Secreted Chorismate Mutase from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52935-15% PEG 4000, 0.2 M sodium acetate, 0.1 M cacodylate buffer, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5251.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.906α = 90
b = 72.8β = 103.99
c = 61.716γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-11-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I7111.087MAX III711

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
11.6438.9299.50.0521.44.44512945129-3-318
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)
1.641.7396.40.1547.346328

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUTpdb entry 2FP11.6438.92-34290542905228499.510.171790.171790.170160.20333RANDOM12.726
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]
0.11-0.180.49-0.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.821
r_dihedral_angle_4_deg20.752
r_dihedral_angle_3_deg12.827
r_dihedral_angle_1_deg4.803
r_scangle_it4.249
r_scbond_it2.794
r_mcbond_it1.827
r_mcangle_it1.57
r_angle_refined_deg1.397
r_angle_other_deg0.912
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.821
r_dihedral_angle_4_deg20.752
r_dihedral_angle_3_deg12.827
r_dihedral_angle_1_deg4.803
r_scangle_it4.249
r_scbond_it2.794
r_mcbond_it1.827
r_mcangle_it1.57
r_angle_refined_deg1.397
r_angle_other_deg0.912
r_symmetry_vdw_other0.357
r_mcbond_other0.269
r_nbd_refined0.235
r_nbd_other0.21
r_nbtor_refined0.18
r_symmetry_vdw_refined0.155
r_symmetry_hbond_refined0.145
r_xyhbond_nbd_refined0.133
r_nbtor_other0.087
r_chiral_restr0.081
r_bond_refined_d0.015
r_bond_other_d0.007
r_gen_planes_refined0.006
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2660
Nucleic Acid Atoms
Solvent Atoms416
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MOLREPphasing