1OI6

Structure determination of the TMP-complex of EvaD


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP825% PEG4K, 100MM MGCL2, 100MM TRIS-HCL, PH8.0, SITTING DROP, pH 8.00
Crystal Properties
Matthews coefficientSolvent content
2.346.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.5α = 90
b = 72.571β = 90
c = 57.239γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDTOROIDAL MIRROR2001-11-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.434.199.80.0746.3480059
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)
11.41.4599.80.451.54

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 1OFN1.434.177137411399.80.130.1290.166RANDOM11.56
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]
-0.210.110.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.381
r_scangle_it5.417
r_scbond_it3.594
r_mcangle_it2.593
r_angle_refined_deg1.803
r_mcbond_it1.741
r_angle_other_deg0.903
r_symmetry_vdw_refined0.369
r_symmetry_vdw_other0.298
r_nbd_other0.262
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg6.381
r_scangle_it5.417
r_scbond_it3.594
r_mcangle_it2.593
r_angle_refined_deg1.803
r_mcbond_it1.741
r_angle_other_deg0.903
r_symmetry_vdw_refined0.369
r_symmetry_vdw_other0.298
r_nbd_other0.262
r_symmetry_hbond_refined0.242
r_nbd_refined0.224
r_xyhbond_nbd_refined0.191
r_chiral_restr0.117
r_nbtor_other0.088
r_bond_refined_d0.021
r_gen_planes_refined0.01
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
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_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 Atoms3123
Nucleic Acid Atoms
Solvent Atoms677
Heterogen Atoms54

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALEPACKdata scaling
AMoREphasing