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 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Resolution: 1.272→28.193 Å / SU ML: 0.12 / σ(F): 1.99 / Phase error: 23.27 / Stereochemistry target values: ML Details: THE REGION AROUND CD IONS 1157 AND 1158, INVOLVED IN A CRYSTAL CONTACT, WAS DIFFICULT TO MODEL UNAMBIGUOUSLY.
Rfactor
Num. reflection
% reflection
Rfree
0.2034
1825
5 %
Rwork
0.1912
-
-
obs
0.1918
36503
99.87 %
Solvent computation
Shrinkage radii: 1 Å / VDW probe radii: 1.3 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.272→28.193 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1068
0
11
70
1149
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.006
1130
X-RAY DIFFRACTION
f_angle_d
1.096
1532
X-RAY DIFFRACTION
f_dihedral_angle_d
13.306
419
X-RAY DIFFRACTION
f_chiral_restr
0.074
171
X-RAY DIFFRACTION
f_plane_restr
0.004
207
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.2715-1.3059
0.306
131
0.3016
2631
X-RAY DIFFRACTION
100
1.3059-1.3443
0.3083
132
0.277
2645
X-RAY DIFFRACTION
100
1.3443-1.3877
0.2964
141
0.2458
2607
X-RAY DIFFRACTION
100
1.3877-1.4373
0.2796
133
0.2342
2628
X-RAY DIFFRACTION
100
1.4373-1.4949
0.2064
144
0.2143
2640
X-RAY DIFFRACTION
100
1.4949-1.5629
0.2253
124
0.2038
2647
X-RAY DIFFRACTION
100
1.5629-1.6453
0.2209
143
0.1955
2663
X-RAY DIFFRACTION
100
1.6453-1.7484
0.2061
152
0.1888
2625
X-RAY DIFFRACTION
100
1.7484-1.8833
0.2093
123
0.1922
2665
X-RAY DIFFRACTION
100
1.8833-2.0728
0.1835
137
0.193
2688
X-RAY DIFFRACTION
100
2.0728-2.3726
0.2018
150
0.1909
2681
X-RAY DIFFRACTION
100
2.3726-2.9887
0.2397
165
0.2024
2701
X-RAY DIFFRACTION
100
2.9887-28.2002
0.1763
150
0.1749
2857
X-RAY DIFFRACTION
100
Refinement TLS params.
Method: refined / Origin x: 12.7713 Å / Origin y: -3.6712 Å / Origin z: -10.2773 Å
11
12
13
21
22
23
31
32
33
T
0.138 Å2
-0.0084 Å2
0.0028 Å2
-
0.1319 Å2
0.0115 Å2
-
-
0.1263 Å2
L
1.6765 °2
0.2858 °2
-0.816 °2
-
2.4544 °2
-1.0745 °2
-
-
3.3369 °2
S
0.013 Å °
0.0632 Å °
0.1345 Å °
-0.107 Å °
0.1362 Å °
0.1228 Å °
-0.0758 Å °
-0.2128 Å °
-0.1133 Å °
Refinement TLS group
Selection details: ALL
+
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