2BNI

pLI mutant E20C L16G Y17H, antiparallel


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROPSITTING DROP WITH 200NL 20% PEG 3350 0.2M POTASSIUM THIOCYANATE AND 200NL 20MG/ML PEPTIDE STOCK IN WATER.
Crystal Properties
Matthews coefficientSolvent content
1.830.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 25.814α = 90
b = 25.814β = 90
c = 148.595γ = 120
Symmetry
Space GroupP 31

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray1002004-12-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-DAPS23-ID-D

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
11.55097.20.0725.655.17892292

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 REPLACEMENTTHROUGHOUT1.5149.071637687397.20.2390.2370.276RANDOM17.7
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]
1.220.611.22-1.83
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.352
r_dihedral_angle_3_deg14.937
r_dihedral_angle_4_deg10.267
r_scangle_it5.791
r_dihedral_angle_1_deg4.189
r_scbond_it3.534
r_mcangle_it2.127
r_angle_refined_deg2.071
r_mcbond_it1.341
r_nbtor_refined0.309
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg22.352
r_dihedral_angle_3_deg14.937
r_dihedral_angle_4_deg10.267
r_scangle_it5.791
r_dihedral_angle_1_deg4.189
r_scbond_it3.534
r_mcangle_it2.127
r_angle_refined_deg2.071
r_mcbond_it1.341
r_nbtor_refined0.309
r_symmetry_hbond_refined0.286
r_symmetry_vdw_refined0.273
r_nbd_refined0.222
r_chiral_restr0.129
r_xyhbond_nbd_refined0.123
r_bond_refined_d0.021
r_gen_planes_refined0.01
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 Atoms1022
Nucleic Acid Atoms
Solvent Atoms55
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling