SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "XA" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "XA" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 19-STRANDED BARREL THIS IS REPRESENTED BY A 20-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Resolution: 2.801→51.286 Å / SU ML: 0.37 / σ(F): 2 / Phase error: 27.48 / Stereochemistry target values: ML Details: SOME RESIDUES WERE TRIMMED DUE TO VERY WEAK ELECTRON DENSITY OF SIDE-CHAINS. THE LOOP BETWEEN RESIDUES 266-272 IS VERY MOBILE. WE ARE CERTAIN OF THE GENERAL LOCATION IN WHICH IT IS MODELLED, ...Details: SOME RESIDUES WERE TRIMMED DUE TO VERY WEAK ELECTRON DENSITY OF SIDE-CHAINS. THE LOOP BETWEEN RESIDUES 266-272 IS VERY MOBILE. WE ARE CERTAIN OF THE GENERAL LOCATION IN WHICH IT IS MODELLED, BUT IN SOLUTION IT COULD SAMPLE MANY POSITIONS AROUND THIS VICINITY.
Rfactor
Num. reflection
% reflection
Rfree
0.2822
1369
10 %
Rwork
0.2455
-
-
obs
0.2492
13684
97.98 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 50.95 Å2
Refinement step
Cycle: LAST / Resolution: 2.801→51.286 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2119
0
12
6
2137
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
2184
X-RAY DIFFRACTION
f_angle_d
0.871
2948
X-RAY DIFFRACTION
f_dihedral_angle_d
14.316
780
X-RAY DIFFRACTION
f_chiral_restr
0.062
327
X-RAY DIFFRACTION
f_plane_restr
0.004
376
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.8006-2.9007
0.3534
139
0.3123
1251
X-RAY DIFFRACTION
100
2.9007-3.0168
0.3003
136
0.2987
1222
X-RAY DIFFRACTION
100
3.0168-3.1541
0.3359
136
0.3106
1232
X-RAY DIFFRACTION
100
3.1541-3.3204
0.3125
133
0.2764
1209
X-RAY DIFFRACTION
100
3.3204-3.5284
0.2497
137
0.2381
1227
X-RAY DIFFRACTION
100
3.5284-3.8007
0.2977
141
0.2464
1260
X-RAY DIFFRACTION
100
3.8007-4.183
0.3089
136
0.2568
1228
X-RAY DIFFRACTION
99
4.183-4.7879
0.2433
140
0.2204
1253
X-RAY DIFFRACTION
99
4.7879-6.0308
0.2392
136
0.2233
1222
X-RAY DIFFRACTION
95
6.0308-51.2944
0.3034
135
0.2355
1211
X-RAY DIFFRACTION
89
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
0.8914
-1.2934
-0.0109
0.32
0.1807
0.3051
0.019
0.3348
0.0546
0.0457
-0.2622
0.1245
-0.0307
0.7821
0.14
0.3681
-0.1195
-0.1295
0.1758
0.0251
0.398
-5.5397
23.2185
-4.8548
2
2.1018
-1.4824
0.7969
0.8764
0.1941
2.3409
0.0792
0.1539
-0.1143
0.0801
-0.1542
0.1002
0.1779
0.2581
0.1019
0.2825
-0.0994
-0.0016
0.3328
0.0052
0.3131
-8.4868
22.3611
-20.337
3
2.2358
0.6696
0.1455
3.4539
0.6128
3.9017
-0.6797
-0.2154
-0.0852
-0.5919
0.4535
0.1481
-0.2356
-0.7575
0.1507
0.3439
-0.0939
0.066
0.1228
0.0325
0.2848
-26.7935
27.4114
-10.2745
4
4.0996
0.3812
-0.1434
1.2523
0.3479
2.2056
0.1163
-0.0794
0.1046
0.2365
-0.029
-0.0674
-0.0816
-0.2369
-0.0577
0.3898
-0.0682
-0.0586
0.1352
0.0537
0.1559
-10.2389
20.7934
8.9259
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINXAND (RESID1THROUGH48 )
2
X-RAY DIFFRACTION
2
CHAINXAND (RESID49THROUGH119 )
3
X-RAY DIFFRACTION
3
CHAINXAND (RESID120THROUGH174 )
4
X-RAY DIFFRACTION
4
CHAINXAND (RESID175THROUGH283 )
+
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