2V8P

IspE in complex with ADP and CDP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.1 M MES PH 6.5, 0.2 M NACL AND 1.5 M (NH4)2SO4
Crystal Properties
Matthews coefficientSolvent content
3.665.86

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 137.055α = 90
b = 137.055β = 90
c = 137.055γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEMIRRORSMSINGLE 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
12.139.5699.40.0617.15.34972936.6
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)
12.195.70.453.14.1

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 REPLACEMENTTHROUGHOUT2.139.5647211251899.20.2110.2080.252RANDOM31.9
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_deg33.869
r_dihedral_angle_4_deg14.756
r_dihedral_angle_3_deg14.536
r_dihedral_angle_1_deg5.346
r_scangle_it1.656
r_angle_refined_deg1.186
r_scbond_it1.023
r_mcangle_it0.846
r_mcbond_it0.482
r_nbtor_refined0.301
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.869
r_dihedral_angle_4_deg14.756
r_dihedral_angle_3_deg14.536
r_dihedral_angle_1_deg5.346
r_scangle_it1.656
r_angle_refined_deg1.186
r_scbond_it1.023
r_mcangle_it0.846
r_mcbond_it0.482
r_nbtor_refined0.301
r_symmetry_vdw_refined0.198
r_nbd_refined0.177
r_symmetry_hbond_refined0.169
r_xyhbond_nbd_refined0.128
r_chiral_restr0.063
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 Atoms4243
Nucleic Acid Atoms
Solvent Atoms494
Heterogen Atoms126

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing