2V2Q

IspE in complex with ligand


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18PROTEIN 30 MG ML-1, RESERVOIR = 1.6 M (NH4)2SO4, 0.1 M NA CACODYLATE, PH 6.5, 0.1 M NABR
Crystal Properties
Matthews coefficientSolvent content
3.665.9

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.038α = 90
b = 137.038β = 90
c = 137.038γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMIRRORS2006-10-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007

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
12.396.799.90.08155.438321245.1
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)
12.32.361000.582.75.3

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 DIFFRACTIONOTHERTHROUGHOUT2.396.6738263191899.90.2120.2110.234RANDOM36.8
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.063
r_dihedral_angle_4_deg21.042
r_dihedral_angle_3_deg15.011
r_dihedral_angle_1_deg5.612
r_scangle_it1.692
r_angle_refined_deg1.122
r_scbond_it1.026
r_mcangle_it0.912
r_mcbond_it0.51
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.063
r_dihedral_angle_4_deg21.042
r_dihedral_angle_3_deg15.011
r_dihedral_angle_1_deg5.612
r_scangle_it1.692
r_angle_refined_deg1.122
r_scbond_it1.026
r_mcangle_it0.912
r_mcbond_it0.51
r_nbtor_refined0.302
r_symmetry_vdw_refined0.187
r_nbd_refined0.183
r_xyhbond_nbd_refined0.153
r_symmetry_hbond_refined0.149
r_chiral_restr0.066
r_bond_refined_d0.008
r_gen_planes_refined0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4237
Nucleic Acid Atoms
Solvent Atoms347
Heterogen Atoms104

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
REFMACphasing