SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Resolution: 2.896→34.541 Å / SU ML: 0.48 / σ(F): 1.35 / Phase error: 26.9 / Stereochemistry target values: ML / Details: RESIDUES 303 TO 369 WERE MODELLED AS POLYALANINES
Rfactor
Num. reflection
% reflection
Rfree
0.2506
1406
4.8 %
Rwork
0.2164
-
-
obs
0.218
29095
99.79 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 82.8 Å2
Refinement step
Cycle: LAST / Resolution: 2.896→34.541 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4448
0
0
0
4448
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.005
4535
X-RAY DIFFRACTION
f_angle_d
1.058
6139
X-RAY DIFFRACTION
f_dihedral_angle_d
13.602
1673
X-RAY DIFFRACTION
f_chiral_restr
0.041
698
X-RAY DIFFRACTION
f_plane_restr
0.007
800
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.8956-2.9991
0.408
145
0.3771
2700
X-RAY DIFFRACTION
99
2.9991-3.1191
0.3332
136
0.3216
2768
X-RAY DIFFRACTION
100
3.1191-3.2609
0.3082
149
0.278
2762
X-RAY DIFFRACTION
100
3.2609-3.4327
0.3143
151
0.2696
2729
X-RAY DIFFRACTION
100
3.4327-3.6475
0.2997
134
0.2327
2789
X-RAY DIFFRACTION
100
3.6475-3.9288
0.2623
142
0.2217
2766
X-RAY DIFFRACTION
100
3.9288-4.3235
0.2179
121
0.1905
2781
X-RAY DIFFRACTION
100
4.3235-4.9476
0.214
134
0.1741
2794
X-RAY DIFFRACTION
100
4.9476-6.2275
0.2398
152
0.2151
2768
X-RAY DIFFRACTION
100
6.2275-34.5432
0.2127
142
0.1918
2832
X-RAY DIFFRACTION
99
Refinement TLS params.
Method: refined / Origin x: 164.3634 Å / Origin y: 84.5322 Å / Origin z: 26.3722 Å
11
12
13
21
22
23
31
32
33
T
1.0225 Å2
0.1201 Å2
-0.4302 Å2
-
1.7465 Å2
-0.3026 Å2
-
-
1.4809 Å2
L
5.0563 °2
-4.8787 °2
-2.6333 °2
-
2 °2
2.0003 °2
-
-
9.5548 °2
S
0.2065 Å °
-3.6294 Å °
-7.287 Å °
8.9205 Å °
4.9551 Å °
-5.6767 Å °
1.592 Å °
2.1859 Å °
0.8117 Å °
Refinement TLS group
Selection details: (CHAIN A AND RESSEQ -3:583)
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