1SFI

High resolution structure of a potent, cyclic protease inhibitor from sunflower seeds


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1TLD 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.7554.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.61α = 90
b = 64.43β = 90
c = 70.62γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMIRRORS1998-05-30M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX7.2SRSPX7.2

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
11.652096.70.067142.53283918.43
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)
11.651.78910.2233.82.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1TLD1.652030710167296.70.1750.204SHELLS21.11
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor20.1
p_special_tor15
p_staggered_tor12.2
p_planar_tor4.7
p_scangle_it2.56
p_scbond_it1.822
p_mcangle_it1.787
p_mcbond_it1.3
p_multtor_nbd0.239
p_singtor_nbd0.167
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor20.1
p_special_tor15
p_staggered_tor12.2
p_planar_tor4.7
p_scangle_it2.56
p_scbond_it1.822
p_mcangle_it1.787
p_mcbond_it1.3
p_multtor_nbd0.239
p_singtor_nbd0.167
p_chiral_restr0.138
p_xyhbond_nbd0.1
p_planar_d0.036
p_angle_d0.03
p_plane_restr0.0262
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1734
Nucleic Acid Atoms
Solvent Atoms376
Heterogen Atoms16

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement