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- PDB-4uik: crystal structure of quinine-dependent Fab 314.1 -

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Basic information

Entry
Database: PDB / ID: 4uik
Titlecrystal structure of quinine-dependent Fab 314.1
Components(FAB 314.1) x 2
KeywordsIMMUNE SYSTEM / QUININE-DEPENDENT / MOUSE MAB
Function / homologyImmunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Function and homology information
Biological speciesMUS MUSCULUS (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsZhu, J. / Zhu, J. / Bougie, D.W. / Aster, R.H. / Springer, T.A.
CitationJournal: Blood / Year: 2015
Title: Structural Basis for Quinine-Dependent Antibody Binding to Platelet Integrin Alphaiib Beta3
Authors: Zhu, J. / Zhu, J. / Bougie, D.W. / Aster, R.H. / Springer, T.A.
History
DepositionMar 30, 2015Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 2, 2015Provider: repository / Type: Initial release
Revision 1.1Nov 11, 2015Group: Database references
Revision 2.0Oct 23, 2019Group: Atomic model / Data collection / Other / Category: atom_site / pdbx_database_status
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _pdbx_database_status.status_code_sf
Revision 2.1Jan 10, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Oct 16, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: FAB 314.1
L: FAB 314.1


Theoretical massNumber of molelcules
Total (without water)47,6612
Polymers47,6612
Non-polymers00
Water6,305350
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3460 Å2
ΔGint-20.2 kcal/mol
Surface area19550 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.750, 73.750, 190.250
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: Antibody FAB 314.1


Mass: 23971.738 Da / Num. of mol.: 1 / Fragment: FAB, HEAVY CHAIN, RESIDUES 1-223 / Source method: isolated from a natural source / Details: ASCITES FLUID / Source: (natural) MUS MUSCULUS (house mouse)
#2: Antibody FAB 314.1


Mass: 23688.979 Da / Num. of mol.: 1 / Fragment: FAB, LIGHT CHAIN, RESIDUES 1 215 / Source method: isolated from a natural source / Details: ASCITES FLUID / Source: (natural) MUS MUSCULUS (house mouse)
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 350 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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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: 3.13 Å3/Da / Density % sol: 60.75 % / Description: NONE
Crystal growpH: 7.5 / Details: 15% PEG 6000, 10 MM MGCL2, AND 50 MM KCL, pH 7.5

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Data collection

DiffractionMean temperature: 287 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 0.97936
DetectorType: MARRESEARCH / Detector: CCD / Date: Nov 14, 2009 / Details: DOUBLE MIRROR
RadiationMonochromator: SI CRYTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97936 Å / Relative weight: 1
ReflectionResolution: 2→50 Å / Num. obs: 40094 / % possible obs: 96.6 % / Observed criterion σ(I): 0 / Redundancy: 5.5 % / Biso Wilson estimate: 21.7 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 18.2
Reflection shellResolution: 2→2.05 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.17 / Mean I/σ(I) obs: 8.7 / % possible all: 80.4

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: FAB FRAGMENT FROM PDB ENTRY 3T3P
Resolution: 2→38.147 Å / SU ML: 0.19 / σ(F): 2.71 / Phase error: 21.09 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2185 994 2.5 %
Rwork0.1877 --
obs0.1884 40075 96.74 %
Solvent computationShrinkage radii: 0.5 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 34.8 Å2
Refinement stepCycle: LAST / Resolution: 2→38.147 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3297 0 0 350 3647
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0073390
X-RAY DIFFRACTIONf_angle_d1.1494617
X-RAY DIFFRACTIONf_dihedral_angle_d12.9271207
X-RAY DIFFRACTIONf_chiral_restr0.066524
X-RAY DIFFRACTIONf_plane_restr0.006585
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.10550.23121160.20264698X-RAY DIFFRACTION83
2.1055-2.23740.22971460.20485612X-RAY DIFFRACTION98
2.2374-2.41010.23311460.20755662X-RAY DIFFRACTION100
2.4101-2.65260.24311500.20715720X-RAY DIFFRACTION100
2.6526-3.03630.24611430.19065742X-RAY DIFFRACTION100
3.0363-3.82490.2161470.1695761X-RAY DIFFRACTION99
3.8249-38.1540.18751460.17935886X-RAY DIFFRACTION97
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
10.99250.29910.28640.9232-0.76490.8490.2558-0.07290.140.8154-0.247-0.24680.3522-0.7419-0.00080.3446-0.02820.01960.33960.03570.316919.4412-19.466513.0846
20.230.38880.35741.0171-0.16030.5193-0.0493-0.1194-0.03490.09470.16750.17140.1886-0.136200.26050.001-0.00960.29320.0080.393419.105-19.10984.6631
31.38140.8870.71541.0238-0.0541.617-0.0982-0.0540.09640.28550.0644-0.03010.2153-0.0988-0.00040.26270.0059-0.03090.21620.01010.289726.2488-11.83946.7792
40.0467-0.020.03870.41840.00580.099-0.9319-0.4971-0.922-0.5945-0.1075-1.47731.46661.21040.00440.66270.1229-0.09230.55630.04911.158739.8842-21.63388.9447
51.02040.7884-1.12611.70920.88532.26870.04010.44470.0705-0.3301-0.13570.09-0.1498-0.00960.00030.2665-0.0195-0.0250.23660.01840.256325.3332-8.19760.481
60.2542-0.3589-0.28450.51270.04021.0716-0.27070.53050.4047-0.21710.1934-0.395-0.4166-0.0183-0.00090.3572-0.0188-0.00750.2699-0.01530.322929.2166-15.1133-5.2096
70.64190.27290.67821.0878-0.62341.61640.0652-0.00110.0475-0.0862-0.05930.1966-0.1455-0.1102-0.00010.26050.0152-0.01280.25870.01390.327816.5603-15.49261.9192
80.22230.192-0.00950.17360.11520.3829-0.10430.6373-0.7581-0.40860.2873-0.8858-0.18311.0302-0.00080.32490.0229-0.01770.4049-0.06510.357232.5595-26.451-2.8625
91.2651-0.64541.33430.5592-0.64240.8637-0.0126-0.10030.10570.17130.04630.1155-0.0346-0.01990.00040.2692-0.00520.02280.2389-0.01140.263726.2543-12.073810.2611
100.2847-0.034-0.44820.396-0.27410.4272-0.0333-0.12810.29350.09260.0447-0.1370.03790.09530.00030.2494-0.0088-0.00520.308-0.02210.341725.7415-0.11439.108
110.69830.17590.74080.3865-0.14720.86160.06250.02370.01310.43010.0683-0.15270.3314-0.00980.00010.24960.01740.00680.22360.00750.274726.6711-22.32238.9498
121.7803-0.343-1.08513.61250.8831.28750.1687-0.2897-0.5570.34870.01480.07970.39260.19310.00250.29170.01130.0380.29190.0760.389239.2046-48.516818.9224
130.41-0.01560.20850.18740.15210.17160.85490.3118-0.4767-0.143-0.34620.40880.92710.0967-0.00020.3440.0203-0.02970.29840.00320.355837.7182-46.477514.4811
141.2615-0.2931-0.46020.95830.71980.53220.0089-0.343-0.20460.1036-0.20240.36240.0810.02470.00010.31080.01230.02740.3540.02360.407230.9793-42.046718.7781
152.95981.42650.8882.5116-0.16410.3399-0.137-0.3094-0.00860.07150.13460.24410.1845-0.51280.00180.36040.05010.02080.3192-0.00460.356138.8515-38.841120.2752
161.3672-0.13420.40360.48950.09250.20620.00650.994-0.4207-0.3430.0729-0.0467-0.30351.1739-0.01760.34740.0316-0.02480.3285-0.03770.360636.1119-40.41676.7191
170.59540.0198-0.28810.8870.55480.3766-0.1174-0.7625-0.58750.6950.09680.54250.58260.1793-0.00940.53950.05270.08060.53350.17540.370342.2143-48.204830.297
180.48850.0254-0.11510.31920.23920.1615-0.0683-0.1894-0.36451.1391-0.09860.23520.13850.0881-0.0020.6384-0.00640.04320.52980.12960.479335.1244-52.189728.2417
190.0693-0.0293-0.09030.0343-0.00930.1223-0.1103-0.3807-0.6960.33730.48910.63410.4977-0.73760.00130.3272-0.0428-0.00170.3621-0.01540.469123.9673-43.23613.0053
200.28360.09140.66570.30930.24150.9919-0.0622-0.3989-0.98150.15480.26110.39590.3075-0.25230.00650.5277-0.09940.04990.40090.17220.65634.6233-53.848721.5019
210.75380.7259-0.36791.0541-0.23950.4365-0.12320.0685-0.0872-0.0799-0.0939-0.71560.56530.4330.00070.3980.054-0.02880.3675-0.00870.303945.6677-10.115310.9998
220.1052-0.0794-0.11970.08180.0660.06010.0354-0.24510.15590.111-0.2173-1.0853-0.35720.48290.00660.47220.0705-0.03330.3519-0.04220.400246.3173-15.742331.042
230.69590.2673-0.16260.4004-0.03130.1983-0.24250.12840.30690.3997-0.03140.0065-1.2119-0.89830.00020.4410.001-0.06550.3407-0.01530.424845.5458-7.603123.9517
240.5280.6243-0.32141.04560.2221.15840.0178-0.10570.22190.11670.1599-0.2632-0.35690.475900.3251-0.022-0.04120.29830.00630.260642.15950.912410.156
250.6354-0.12760.40860.41110.20470.42440.1887-0.28110.17080.2-0.21120.30790.46490.10260.00170.34930.04470.03030.24420.02130.246334.9473-11.931118.7167
260.4253-0.1189-0.47390.43740.91322.0820.0704-0.0629-0.06740.3137-0.10950.59880.2619-0.152-0.00030.340.01740.00120.2690.00620.281431.543-10.31919.4377
270.9536-0.2943-0.43470.78050.80851.1211-0.0552-0.0381-0.13620.28690.17230.277-0.0728-0.4068-0.00080.4167-0.00370.00590.30530.00780.277532.3521-4.17225.9511
280.78910.13990.53930.32260.53510.7351-0.0188-0.1610.02470.3971-0.0398-0.0188-0.45490.39710.00010.31340.0166-0.02110.2597-0.00310.257343.2924-2.098820.8262
290.1094-0.037-0.08970.37230.03990.28930.2794-0.47740.01861.7654-0.05880.97540.6157-0.41790.00170.6334-0.01080.04990.3882-0.03970.50137.9338-15.308132.8411
301.11260.07330.2111.01390.66921.12540.00240.03980.00330.15170.03570.0725-0.00760.2656-00.2698-0.0107-0.01520.2116-0.00590.237837.7542-9.237512.5424
31-0.0064-0.4068-0.06060.3324-0.26920.4099-0.0153-0.26220.12620.31270.31810.07350.0531-0.26560.00020.40990.0308-0.0670.3524-0.02080.283246.2865-20.588126.6037
321.0664-1.73450.38361.7908-0.0861.4786-0.003-0.1168-0.32130.58150.1707-0.10560.3195-0.02640.00360.34480.0510.010.29050.01130.232848.4898-45.544620.9384
331.7255-1.2588-0.02451.4713-0.26730.03490.0801-0.0592-0.32350.1774-0.03280.0250.0541-0.1791-0.00020.31350.0367-0.01110.30580.00570.274547.2166-42.94417.9048
340.130.15820.17950.50170.73491.06660.1425-0.02910.3325-0.51270.391-0.8967-0.56920.2510.00410.41640.00720.02010.31510.00030.376855.3267-36.167415.578
350.58210.1405-0.3670.21560.12830.4688-0.37110.20110.3916-0.32110.3632-0.3246-0.39710.19540.00060.46370.0489-0.00220.37940.00940.395458.8754-45.43457.5541
361.5908-0.87171.98713.22310.26891.5858-0.1671-0.0762-0.03290.052-0.0570.3206-0.1755-0.019-0.00030.29790.0172-0.01820.24330.01650.242845.6139-34.594919.1865
370.5801-0.667-0.03350.51540.06070.429-0.2570.2119-0.2482-0.7983-0.26980.42840.042-0.25380.00050.46480.0703-0.04280.341-0.010.407350.6853-55.28224.8799
38-0.04850.15350.26020.3942-0.05230.474-0.1818-0.04950.0664-0.42950.4049-0.2535-0.20790.6614-0.00010.33940.0523-0.02110.3013-0.01350.355857.5219-47.205614.2352
390.4630.14610.1090.2406-0.19920.4058-0.4664-0.81431.04260.01620.8945-1.5195-0.46980.31510.00180.44340.003-0.10520.4122-0.13090.507661.7558-33.361524.0603
400.455-0.11130.62960.1288-0.21550.5661-0.15340.0183-0.23420.80670.3922-0.46490.53470.26430.00130.4070.0407-0.01550.38530.00770.464156.6038-51.606318.4351
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN H AND RESID 1:10)
2X-RAY DIFFRACTION2(CHAIN H AND RESID 11:30)
3X-RAY DIFFRACTION3(CHAIN H AND RESID 31:40)
4X-RAY DIFFRACTION4(CHAIN H AND RESID 41:44)
5X-RAY DIFFRACTION5(CHAIN H AND RESID 45:62)
6X-RAY DIFFRACTION6(CHAIN H AND RESID 63:69)
7X-RAY DIFFRACTION7(CHAIN H AND RESID 70:84)
8X-RAY DIFFRACTION8(CHAIN H AND RESID 85:91)
9X-RAY DIFFRACTION9(CHAIN H AND RESID 92:101)
10X-RAY DIFFRACTION10(CHAIN H AND RESID 102:109)
11X-RAY DIFFRACTION11(CHAIN H AND RESID 110:123)
12X-RAY DIFFRACTION12(CHAIN H AND RESID 124:148)
13X-RAY DIFFRACTION13(CHAIN H AND RESID 149:152)
14X-RAY DIFFRACTION14(CHAIN H AND RESID 153:167)
15X-RAY DIFFRACTION15(CHAIN H AND RESID 168:180)
16X-RAY DIFFRACTION16(CHAIN H AND RESID 181:186)
17X-RAY DIFFRACTION17(CHAIN H AND RESID 187:197)
18X-RAY DIFFRACTION18(CHAIN H AND RESID 198:206)
19X-RAY DIFFRACTION19(CHAIN H AND RESID 207:212)
20X-RAY DIFFRACTION20(CHAIN H AND RESID 213:222)
21X-RAY DIFFRACTION21(CHAIN L AND RESID 1:10)
22X-RAY DIFFRACTION22(CHAIN L AND RESID 11:17)
23X-RAY DIFFRACTION23(CHAIN L AND RESID 18:23)
24X-RAY DIFFRACTION24(CHAIN L AND RESID 24:33)
25X-RAY DIFFRACTION25(CHAIN L AND RESID 34:39)
26X-RAY DIFFRACTION26(CHAIN L AND RESID 40:50)
27X-RAY DIFFRACTION27(CHAIN L AND RESID 51:62)
28X-RAY DIFFRACTION28(CHAIN L AND RESID 63:76)
29X-RAY DIFFRACTION29(CHAIN L AND RESID 77:81)
30X-RAY DIFFRACTION30(CHAIN L AND RESID 82:101)
31X-RAY DIFFRACTION31(CHAIN L AND RESID 102:108)
32X-RAY DIFFRACTION32(CHAIN L AND RESID 109:124)
33X-RAY DIFFRACTION33(CHAIN L AND RESID 125:141)
34X-RAY DIFFRACTION34(CHAIN L AND RESID 142:149)
35X-RAY DIFFRACTION35(CHAIN L AND RESID 150:156)
36X-RAY DIFFRACTION36(CHAIN L AND RESID 157:180)
37X-RAY DIFFRACTION37(CHAIN L AND RESID 181:188)
38X-RAY DIFFRACTION38(CHAIN L AND RESID 189:197)
39X-RAY DIFFRACTION39(CHAIN L AND RESID 198:204)
40X-RAY DIFFRACTION40(CHAIN L AND RESID 205:212)

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