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- PDB-2g55: Anomalous substructure of trypsin (P3121) -

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Basic information

Entry
Database: PDB / ID: 2g55
TitleAnomalous substructure of trypsin (P3121)
ComponentsCationic trypsin
KeywordsHYDROLASE / anomalous substructure of trypsin (P3121)
Function / homology
Function and homology information


trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / endopeptidase activity / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding
Similarity search - Function
Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, histidine active site. / Serine proteases, trypsin domain profile. / Serine proteases, trypsin family, serine active site. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Trypsin-like serine proteases ...Serine proteases, trypsin family, histidine active site / Serine proteases, trypsin family, serine active site / Peptidase S1A, chymotrypsin family / Serine proteases, trypsin family, histidine active site. / Serine proteases, trypsin domain profile. / Serine proteases, trypsin family, serine active site. / Trypsin-like serine protease / Serine proteases, trypsin domain / Trypsin / Trypsin-like serine proteases / Thrombin, subunit H / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
Biological speciesBos taurus (cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.82 Å
AuthorsMueller-Dieckmann, C. / Weiss, M.S.
CitationJournal: Acta Crystallogr.,Sect.D / Year: 2007
Title: On the routine use of soft X-rays in macromolecular crystallography. Part IV. Efficient determination of anomalous substructures in biomacromolecules using longer X-ray wavelengths.
Authors: Mueller-Dieckmann, C. / Panjikar, S. / Schmidt, A. / Mueller, S. / Kuper, J. / Geerlof, A. / Wilmanns, M. / Singh, R.K. / Tucker, P.A. / Weiss, M.S.
History
DepositionFeb 22, 2006Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 20, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Cationic trypsin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)23,4715
Polymers23,3241
Non-polymers1464
Water2,342130
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)54.590, 54.590, 107.090
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number152
Space group name H-MP3121

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Components

#1: Protein Cationic trypsin / Beta-trypsin


Mass: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / References: UniProt: P00760, trypsin
#2: Chemical ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Ca
#3: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 130 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 1.97 Å3/Da / Density % sol: 37.7 %

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: EMBL/DESY, Hamburg / Beamline: X12 / Wavelength: 2 Å
DetectorType: MARRESEARCH / Detector: CCD / Date: Jan 1, 2005
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 2 Å / Relative weight: 1
ReflectionResolution: 1.82→30 Å / Num. obs: 17142 / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software
NameVersionClassification
REFMAC5.2.0005refinement
DENZOdata reduction
CCP4(SCALA)data scaling
FFTphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.82→30 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.957 / SU B: 4.755 / SU ML: 0.076 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.123 / ESU R Free: 0.123 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20814 317 1.8 %RANDOM
Rwork0.15809 ---
obs0.15907 16825 99.9 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 22.835 Å2
Baniso -1Baniso -2Baniso -3
1--0.04 Å2-0.02 Å20 Å2
2---0.04 Å20 Å2
3---0.06 Å2
Refinement stepCycle: LAST / Resolution: 1.82→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1626 0 4 130 1760
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0190.0221663
X-RAY DIFFRACTIONr_bond_other_d0.0010.021436
X-RAY DIFFRACTIONr_angle_refined_deg1.6771.9442261
X-RAY DIFFRACTIONr_angle_other_deg0.85733378
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.4475222
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.22325.86258
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.43415266
X-RAY DIFFRACTIONr_dihedral_angle_4_deg28.083152
X-RAY DIFFRACTIONr_chiral_restr0.1190.2254
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.021879
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02303
X-RAY DIFFRACTIONr_nbd_refined0.1970.2301
X-RAY DIFFRACTIONr_nbd_other0.1780.21432
X-RAY DIFFRACTIONr_nbtor_refined0.1770.2824
X-RAY DIFFRACTIONr_nbtor_other0.090.2989
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1430.288
X-RAY DIFFRACTIONr_metal_ion_refined0.1180.26
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2860.213
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2620.234
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.6410.229
X-RAY DIFFRACTIONr_mcbond_it1.1821.51129
X-RAY DIFFRACTIONr_mcbond_other0.2891.5465
X-RAY DIFFRACTIONr_mcangle_it2.0332.51760
X-RAY DIFFRACTIONr_scbond_it4.0915635
X-RAY DIFFRACTIONr_scangle_it5.86210501
LS refinement shellResolution: 1.82→1.867 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.289 18 -
Rwork0.195 1177 -
obs--99.42 %
Refinement TLS params.Method: refined / Origin x: -13.385 Å / Origin y: -14.097 Å / Origin z: 27.9372 Å
111213212223313233
T-0.1131 Å20.0055 Å20.0001 Å2--0.1233 Å2-0.0138 Å2---0.0931 Å2
L2.0611 °20.2112 °20.8714 °2-0.8989 °2-0.2072 °2--1.9521 °2
S-0.0609 Å °0.0551 Å °0.1102 Å °-0.0336 Å °0.0106 Å °-0.0855 Å °-0.0307 Å °0.1302 Å °0.0503 Å °

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