SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AD" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 5-STRANDED BARREL THIS IS REPRESENTED BY A 6-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 5-STRANDED BARREL THIS IS REPRESENTED BY A 6-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.9→102 Å / Num. obs: 160290 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 5.3 % / Biso Wilson estimate: 27.07 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 13.4
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.6 / Mean I/σ(I) obs: 2.2 / % possible all: 98.6
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
MOSFLM
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.9→34.252 Å / SU ML: 0.26 / σ(F): 1.34 / Phase error: 21.62 / Stereochemistry target values: ML Details: ELECTRON DENSITY WAS NOT VISIBLE FOR RESIDUES 1-2 AND 750-767 AND 6-HISTIDINE TAG, PROBABLY DUE TO STRUCTURAL DISORDER, AND ARE THEREFORE ABSENT FROM THE MODEL
Rfactor
Num. reflection
% reflection
Rfree
0.224
8044
5 %
Rwork
0.1837
-
-
obs
0.1857
160181
99.72 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40.242 Å2 / ksol: 0.4 e/Å3
Displacement parameters
Biso mean: 32.1 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.5314 Å2
-0 Å2
0 Å2
2-
-
-2.5314 Å2
-0 Å2
3-
-
-
5.0627 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→34.252 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
11951
0
78
1419
13448
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.017
12279
X-RAY DIFFRACTION
f_angle_d
1.557
16628
X-RAY DIFFRACTION
f_dihedral_angle_d
18.298
4634
X-RAY DIFFRACTION
f_chiral_restr
0.104
1833
X-RAY DIFFRACTION
f_plane_restr
0.008
2170
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9-1.9216
0.3164
250
0.2708
4778
X-RAY DIFFRACTION
95
1.9216-1.9442
0.2713
269
0.2604
4935
X-RAY DIFFRACTION
99
1.9442-1.9679
0.2643
234
0.2428
5034
X-RAY DIFFRACTION
100
1.9679-1.9928
0.2909
266
0.2343
5081
X-RAY DIFFRACTION
100
1.9928-2.019
0.2744
297
0.2105
4975
X-RAY DIFFRACTION
100
2.019-2.0467
0.2611
280
0.2171
4982
X-RAY DIFFRACTION
100
2.0467-2.0759
0.2568
243
0.2161
5081
X-RAY DIFFRACTION
100
2.0759-2.1069
0.2643
284
0.2031
5010
X-RAY DIFFRACTION
100
2.1069-2.1398
0.2333
296
0.2002
5032
X-RAY DIFFRACTION
100
2.1398-2.1749
0.2318
272
0.1891
5084
X-RAY DIFFRACTION
100
2.1749-2.2124
0.2715
247
0.1879
4984
X-RAY DIFFRACTION
100
2.2124-2.2526
0.226
271
0.1798
5068
X-RAY DIFFRACTION
100
2.2526-2.2959
0.2343
248
0.1813
5073
X-RAY DIFFRACTION
100
2.2959-2.3428
0.2169
263
0.1747
5070
X-RAY DIFFRACTION
100
2.3428-2.3937
0.243
262
0.1774
5065
X-RAY DIFFRACTION
100
2.3937-2.4494
0.2519
256
0.1784
5076
X-RAY DIFFRACTION
100
2.4494-2.5106
0.222
250
0.167
5066
X-RAY DIFFRACTION
100
2.5106-2.5785
0.2246
299
0.1731
5009
X-RAY DIFFRACTION
100
2.5785-2.6543
0.2283
256
0.1781
5087
X-RAY DIFFRACTION
100
2.6543-2.74
0.2657
258
0.1801
5094
X-RAY DIFFRACTION
100
2.74-2.8379
0.2424
255
0.1739
5087
X-RAY DIFFRACTION
100
2.8379-2.9514
0.2408
265
0.1811
5114
X-RAY DIFFRACTION
100
2.9514-3.0857
0.2329
270
0.1767
5094
X-RAY DIFFRACTION
100
3.0857-3.2482
0.215
285
0.1779
5078
X-RAY DIFFRACTION
100
3.2482-3.4516
0.2099
275
0.175
5122
X-RAY DIFFRACTION
100
3.4516-3.7178
0.1814
287
0.16
5099
X-RAY DIFFRACTION
100
3.7178-4.0914
0.186
268
0.1523
5145
X-RAY DIFFRACTION
100
4.0914-4.6821
0.1683
274
0.1426
5194
X-RAY DIFFRACTION
100
4.6821-5.8941
0.2086
284
0.1643
5209
X-RAY DIFFRACTION
100
5.8941-34.2572
0.2126
280
0.2059
5411
X-RAY DIFFRACTION
99
+
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