5G1W

Apo Structure of Linalool Dehydratase-Isomerase


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherSEMET STRUCTURE

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.50.1 M BIS-TRIS PROPANE BUFFER PH 6.5 WITH 25% (W/V) PEG 3350, 10% (W/V) METHYLPENTANE DIOL AND 0.1 M SODIUM MALONATE
Crystal Properties
Matthews coefficientSolvent content
2.7755.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.062α = 90
b = 110.148β = 91.32
c = 195.338γ = 90
Symmetry
Space GroupI 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1202015-04-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
11.7647.97970.0810.64.22188822
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)
11.761.7995.90.671.73.9

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 REPLACEMENTTHROUGHOUTSEMET STRUCTURE1.7647.972080551082296.880.151780.15050.1762RANDOM20.75
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]
-2.10.141.320.78
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.441
r_dihedral_angle_4_deg14.229
r_dihedral_angle_3_deg12.092
r_dihedral_angle_1_deg6.053
r_scbond_it3.108
r_mcangle_it2.269
r_angle_refined_deg1.82
r_mcbond_it1.726
r_mcbond_other1.726
r_angle_other_deg1.602
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.441
r_dihedral_angle_4_deg14.229
r_dihedral_angle_3_deg12.092
r_dihedral_angle_1_deg6.053
r_scbond_it3.108
r_mcangle_it2.269
r_angle_refined_deg1.82
r_mcbond_it1.726
r_mcbond_other1.726
r_angle_other_deg1.602
r_chiral_restr0.12
r_bond_refined_d0.02
r_gen_planes_refined0.014
r_bond_other_d0.011
r_gen_planes_other0.009
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_mcangle_other
r_scbond_other
r_scangle_it
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 Atoms14429
Nucleic Acid Atoms
Solvent Atoms2094
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing