1P28

The crystal structure of a pheromone binding protein from the cockroach Leucophaea maderae in complex with a component of the pheromonal blend: 3-hydroxy-butan-2-one.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5.6293NaCitrate, Na/K Tartrate, Ammonium Sulfate, pH 5.6, VAPOR DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
1.8934.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 38.217α = 90
b = 62.21β = 92.47
c = 45.117γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHmirrors2002-10-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM140.919214ESRFBM14

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.729.748970.04610.13.52307823078
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7993.10.1823.73.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.7202338020755190496.920.145080.145080.141350.18447RANDOM15.895
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]
-0.030.180.74-0.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.282
r_scangle_it3.875
r_scbond_it2.363
r_angle_other_deg1.671
r_mcangle_it1.56
r_angle_refined_deg1.493
r_mcbond_it0.871
r_symmetry_vdw_other0.32
r_xyhbond_nbd_refined0.281
r_nbd_other0.245
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.282
r_scangle_it3.875
r_scbond_it2.363
r_angle_other_deg1.671
r_mcangle_it1.56
r_angle_refined_deg1.493
r_mcbond_it0.871
r_symmetry_vdw_other0.32
r_xyhbond_nbd_refined0.281
r_nbd_other0.245
r_symmetry_hbond_refined0.234
r_nbd_refined0.219
r_symmetry_vdw_refined0.092
r_nbtor_other0.088
r_chiral_restr0.085
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1799
Nucleic Acid Atoms
Solvent Atoms236
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
AMoREphasing