5UQQ

Crystal structure of 2-methylcitrate synthase from Aspergillus fumigatus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.2 M NaTartrate, 20% PEG3350 pH 7.85
Crystal Properties
Matthews coefficientSolvent content
2.2946.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.393α = 90
b = 130.012β = 90
c = 261.535γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2013-10-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-BM1APS22-BM

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)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
12.35099.670.0810.0810.1170.05218.44.9118739-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.3399.70.5280.5280.7770.3540.8092.354.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.331.41118739627899.670.18670.185240.21434RANDOM42.189
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]
-0.450.340.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.054
r_dihedral_angle_4_deg17.673
r_dihedral_angle_3_deg14.511
r_long_range_B_refined5.281
r_long_range_B_other5.281
r_dihedral_angle_1_deg5.27
r_angle_other_deg3.641
r_scangle_other2.225
r_mcangle_it1.925
r_mcangle_other1.925
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.054
r_dihedral_angle_4_deg17.673
r_dihedral_angle_3_deg14.511
r_long_range_B_refined5.281
r_long_range_B_other5.281
r_dihedral_angle_1_deg5.27
r_angle_other_deg3.641
r_scangle_other2.225
r_mcangle_it1.925
r_mcangle_other1.925
r_angle_refined_deg1.509
r_scbond_it1.273
r_scbond_other1.273
r_mcbond_it1.102
r_mcbond_other1.102
r_chiral_restr0.085
r_bond_refined_d0.012
r_gen_planes_other0.011
r_gen_planes_refined0.008
r_bond_other_d
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 Atoms20274
Nucleic Acid Atoms
Solvent Atoms1449
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data scaling
MOLREPphasing