IMMUNE SYSTEM / Plasmodium refractory allele / full-length protein / thioester / macroglobulin domains / component of innate immune response by the opsinization and melanization of pathogens
Mass: 150576.516 Da / Num. of mol.: 1 / Fragment: residues 22-1338 Source method: isolated from a genetically manipulated source Details: Expression in Bac to Bac System by Invitrogen Source: (gene. exp.) Anopheles gambiae (African malaria mosquito) Strain: L3-5 / Gene: tep1 / Plasmid: pFastBacI / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: C9XI66
Mass: 18.015 Da / Num. of mol.: 133 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 4.26 Å3/Da / Density % sol: 71.1 %
Crystal grow
Temperature: 294 K / pH: 6.5 Details: 2 M NaH2/K2H PO4, 0.2 M NaCl, 0.1 M imidazole pH 8.0, 50 mM NaK tartrate, VAPOR DIFFUSION, HANGING DROP, temperature 294.0K
Type: SBC-3 / Detector: CCD / Date: Nov 11, 2006 / Details: SI (111)
Radiation
Monochromator: ROSENBAUM-ROCK DOUBLE-CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 2.7→45.88 Å / Num. obs: 71959 / % possible obs: 99.9 % / Observed criterion σ(I): -1 / Redundancy: 7.8 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 28.2
Reflection shell
Resolution: 2.7→2.75 Å / Redundancy: 7.5 % / Mean I/σ(I) obs: 2.1 / Rsym value: 0.898 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
PHENIX
1.7.3_928
refinement
MLPHARE
phasing
REFMAC
5.1
refinement
HKL-2000
datareduction
HKL-2000
datascaling
HKL-2000
datacollection
Refinement
Method to determine structure: MIRAS / Resolution: 2.7→45.866 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.917 / SU ML: 0.37 / σ(F): 1.33 / Phase error: 25.16 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Rfree
0.2442
3631
5.05 %
Rwork
0.2193
-
-
obs
0.2206
71850
99.76 %
all
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68403
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Solvent computation
Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.17 Å2 / ksol: 0.329 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
1.7934 Å2
0 Å2
-0 Å2
2-
-
1.7934 Å2
-0 Å2
3-
-
-
-3.5868 Å2
Refinement step
Cycle: LAST / Resolution: 2.7→45.866 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10207
0
87
133
10427
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.005
10564
X-RAY DIFFRACTION
f_angle_d
1.018
14313
X-RAY DIFFRACTION
f_dihedral_angle_d
16.054
3957
X-RAY DIFFRACTION
f_chiral_restr
0.058
1627
X-RAY DIFFRACTION
f_plane_restr
0.004
1828
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6981-2.7336
0.4314
125
0.3769
2550
X-RAY DIFFRACTION
98
2.7336-2.771
0.3712
128
0.3477
2601
X-RAY DIFFRACTION
100
2.771-2.8106
0.3779
147
0.3196
2547
X-RAY DIFFRACTION
100
2.8106-2.8526
0.3338
150
0.3032
2596
X-RAY DIFFRACTION
100
2.8526-2.8971
0.3096
128
0.2773
2619
X-RAY DIFFRACTION
100
2.8971-2.9446
0.3069
129
0.2814
2582
X-RAY DIFFRACTION
100
2.9446-2.9954
0.3307
119
0.2739
2609
X-RAY DIFFRACTION
100
2.9954-3.0498
0.3078
149
0.2718
2596
X-RAY DIFFRACTION
100
3.0498-3.1085
0.2945
119
0.2674
2592
X-RAY DIFFRACTION
100
3.1085-3.1719
0.2707
144
0.2691
2608
X-RAY DIFFRACTION
100
3.1719-3.2409
0.2844
147
0.2551
2600
X-RAY DIFFRACTION
100
3.2409-3.3162
0.2803
125
0.2652
2610
X-RAY DIFFRACTION
100
3.3162-3.3991
0.2894
155
0.2504
2591
X-RAY DIFFRACTION
100
3.3991-3.491
0.2599
127
0.2444
2625
X-RAY DIFFRACTION
100
3.491-3.5937
0.2396
141
0.2312
2588
X-RAY DIFFRACTION
100
3.5937-3.7096
0.2814
172
0.2169
2576
X-RAY DIFFRACTION
100
3.7096-3.8422
0.2251
148
0.2177
2612
X-RAY DIFFRACTION
100
3.8422-3.9959
0.2199
138
0.2056
2610
X-RAY DIFFRACTION
100
3.9959-4.1777
0.2407
153
0.1863
2629
X-RAY DIFFRACTION
100
4.1777-4.3978
0.1847
139
0.1737
2606
X-RAY DIFFRACTION
100
4.3978-4.673
0.1726
122
0.1458
2674
X-RAY DIFFRACTION
100
4.673-5.0334
0.1575
143
0.1553
2656
X-RAY DIFFRACTION
100
5.0334-5.5392
0.227
121
0.1782
2692
X-RAY DIFFRACTION
100
5.5392-6.3389
0.2143
152
0.2201
2687
X-RAY DIFFRACTION
100
6.3389-7.9796
0.278
146
0.2081
2720
X-RAY DIFFRACTION
100
7.9796-45.8722
0.2175
164
0.2217
2843
X-RAY DIFFRACTION
99
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
2.0803
-0.4551
-0.9836
0.8097
-0.0059
1.2506
-0.0181
0.3711
-0.2674
-0.1001
0.0636
0.1095
0.1447
-0.3295
-0.0495
0.4788
-0.1624
0.0363
0.5638
0.0189
0.3954
67.5013
73.9575
143.2112
2
0.2503
-0.1462
-0.2764
1.4864
1.0024
1.3347
0.0452
-0.1194
0.0372
0.1315
0.0387
-0.1594
0.1717
0.1571
-0.0303
0.0823
0.0033
-0.0267
0.172
-0.0457
0.1362
113.273
74.433
120.065
3
3.6633
0.9235
0.583
2.1397
0.2817
2.5206
0.1129
0.3236
0.5144
0.054
0.2877
0.669
-0.0944
-0.1674
-0.3623
0.49
0.007
0.2079
0.4817
0.2417
0.6221
66.0045
104.66
161.7267
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
( CHAINAAND ( RESID22:221ORRESID422:685 ) )
A
22 - 221
2
X-RAY DIFFRACTION
1
( CHAINAAND ( RESID22:221ORRESID422:685 ) )
A
422 - 685
3
X-RAY DIFFRACTION
2
( CHAINAAND ( RESID222:326ORRESID686:1338 ) )
A
222 - 326
4
X-RAY DIFFRACTION
2
( CHAINAAND ( RESID222:326ORRESID686:1338 ) )
A
686 - 1338
5
X-RAY DIFFRACTION
3
( CHAINAANDRESID327:421 )
A
327 - 421
+
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