1USG

L-leucine-binding protein, apo form


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18PEG 5000, SODIUM ACETATE PH 4.6, AMMONIUM SULPHATE, COCL2.
Crystal Properties
Matthews coefficientSolvent content
2.352.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.41α = 90
b = 79.2β = 133.6
c = 65.18γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002003-03-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I711MAX III711

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
11.5332.695.70.04625.43.248509
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)
11.531.5693.30.1774.92.6

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 2LBP1.5332.624602924801000.1910.1890.216RANDOM18.21
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]
-0.86-0.630.8-0.81
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.507
r_scangle_it3.266
r_mcangle_it2.175
r_scbond_it1.974
r_angle_refined_deg1.56
r_mcbond_it1.35
r_angle_other_deg0.762
r_symmetry_vdw_refined0.522
r_nbd_other0.257
r_nbd_refined0.227
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.507
r_scangle_it3.266
r_mcangle_it2.175
r_scbond_it1.974
r_angle_refined_deg1.56
r_mcbond_it1.35
r_angle_other_deg0.762
r_symmetry_vdw_refined0.522
r_nbd_other0.257
r_nbd_refined0.227
r_symmetry_vdw_other0.22
r_xyhbond_nbd_refined0.16
r_symmetry_hbond_refined0.14
r_chiral_restr0.094
r_nbtor_other0.089
r_bond_refined_d0.015
r_gen_planes_refined0.008
r_gen_planes_other0.005
r_bond_other_d0.001
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 Atoms2596
Nucleic Acid Atoms
Solvent Atoms179
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing