4BFH

Crystal structure of alpha-amylase inhibitor wrightide R1 (wR1) peptide from Wrightia religiosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12pH 2
Crystal Properties
Matthews coefficientSolvent content
1.7328.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 16.194α = 90
b = 29.133β = 90
c = 47.701γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93CCDMARRESEARCH2013-02-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.252595.40.0323.23.3636266
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)
11.251.3290.30.0711.93.3

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 1CLV1.2524.8660173171000.157870.157790.15927RANDOM9.685
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]
-0.130.42-0.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.768
r_dihedral_angle_3_deg16.26
r_dihedral_angle_1_deg3.735
r_scangle_it1.484
r_angle_refined_deg0.971
r_scbond_it0.94
r_sphericity_free0.75
r_sphericity_bonded0.686
r_mcangle_it0.588
r_rigid_bond_restr0.449
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.768
r_dihedral_angle_3_deg16.26
r_dihedral_angle_1_deg3.735
r_scangle_it1.484
r_angle_refined_deg0.971
r_scbond_it0.94
r_sphericity_free0.75
r_sphericity_bonded0.686
r_mcangle_it0.588
r_rigid_bond_restr0.449
r_mcbond_it0.273
r_chiral_restr0.062
r_bond_refined_d0.006
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_4_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms223
Nucleic Acid Atoms
Solvent Atoms41
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement