1BJR | pdb_00001bjr

COMPLEX FORMED BETWEEN PROTEOLYTICALLY GENERATED LACTOFERRIN FRAGMENT AND PROTEINASE K


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3PRKPDB ENTRY 3PRK

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICRODIALYSIS627960 MG/ML PROTEIN IN 10MM TRIS.HCL, PH 6.0 WAS MICRODIALYZED AGAINST 10% ETHANOL AT 6 DEGREE CELSIUS, microdialysis, temperature 279K
Crystal Properties
Matthews coefficientSolvent content
2.1943.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.6α = 90
b = 38.581β = 105.8
c = 79.22γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray288IMAGE PLATEMARRESEARCHPIN HOLE1997-02-05M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.441292.20.070.0722.22.429051329.19
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.442.5780.90.1680.1689.72.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Free (Depositor)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTA POSTERIORIPDB ENTRY 3PRK2.44129044904490392.20.1670.160.225RANDOM19.3
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_tor26.92
p_staggered_tor20.846
p_planar_tor9
p_scangle_it2.86
p_scbond_it1.941
p_mcangle_it1.503
p_mcbond_it0.905
p_multtor_nbd0.32
p_singtor_nbd0.196
p_chiral_restr0.164
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.92
p_staggered_tor20.846
p_planar_tor9
p_scangle_it2.86
p_scbond_it1.941
p_mcangle_it1.503
p_mcbond_it0.905
p_multtor_nbd0.32
p_singtor_nbd0.196
p_chiral_restr0.164
p_planar_d0.062
p_plane_restr0.024
p_angle_d0.021
p_bond_d0.008
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2086
Nucleic Acid Atoms
Solvent Atoms201
Heterogen Atoms2

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
CCP4refinement