2FP1

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
2.5150.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.644α = 90
b = 72.673β = 104.52
c = 62.06γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42003-12-03MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.9393, 0.9506, 0.9393ESRFID14-4

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
11.5531.0199.80.08510.94.153094-3-3
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)
1.551.6399.80.42.54.17734

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMADTHROUGHOUT1.5531.01-35040750407265999.810.175920.175920.174120.21142RANDOM14.622
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]
0.63-0.020.11-0.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.09
r_dihedral_angle_4_deg22.051
r_dihedral_angle_3_deg13.613
r_scangle_it4.312
r_dihedral_angle_1_deg4.105
r_scbond_it2.676
r_mcangle_it1.614
r_angle_refined_deg1.367
r_angle_other_deg0.944
r_mcbond_it0.882
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.09
r_dihedral_angle_4_deg22.051
r_dihedral_angle_3_deg13.613
r_scangle_it4.312
r_dihedral_angle_1_deg4.105
r_scbond_it2.676
r_mcangle_it1.614
r_angle_refined_deg1.367
r_angle_other_deg0.944
r_mcbond_it0.882
r_symmetry_vdw_other0.321
r_symmetry_vdw_refined0.286
r_mcbond_other0.258
r_nbd_refined0.237
r_nbd_other0.194
r_nbtor_refined0.182
r_symmetry_hbond_refined0.153
r_xyhbond_nbd_refined0.149
r_nbtor_other0.087
r_chiral_restr0.084
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.001
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 Atoms2702
Nucleic Acid Atoms
Solvent Atoms427
Heterogen Atoms2

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MLPHAREphasing