Resolution: 2.306→29.001 Å / SU ML: 0.36 / σ(F): 1.49 / Phase error: 28.83 / Stereochemistry target values: ML / Details: FREE L-HISTIDINE BOUND IN THE ACTIVE SITE
Rfactor
Num. reflection
% reflection
Rfree
0.2474
1997
6.2 %
Rwork
0.1921
-
-
obs
0.1957
32303
96.85 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2.306→29.001 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5040
0
22
37
5099
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
5163
X-RAY DIFFRACTION
f_angle_d
1.153
7021
X-RAY DIFFRACTION
f_dihedral_angle_d
14.072
1857
X-RAY DIFFRACTION
f_chiral_restr
0.043
799
X-RAY DIFFRACTION
f_plane_restr
0.006
926
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.3057-2.3634
0.3428
139
0.2731
2050
X-RAY DIFFRACTION
92
2.3634-2.4272
0.3914
131
0.2784
2101
X-RAY DIFFRACTION
94
2.4272-2.4986
0.3615
140
0.2661
2106
X-RAY DIFFRACTION
94
2.4986-2.5792
0.299
142
0.2344
2116
X-RAY DIFFRACTION
95
2.5792-2.6713
0.3221
136
0.2294
2123
X-RAY DIFFRACTION
96
2.6713-2.7782
0.3178
143
0.2334
2162
X-RAY DIFFRACTION
96
2.7782-2.9045
0.3071
140
0.2338
2135
X-RAY DIFFRACTION
96
2.9045-3.0575
0.2827
145
0.2407
2179
X-RAY DIFFRACTION
98
3.0575-3.2488
0.3332
149
0.231
2198
X-RAY DIFFRACTION
99
3.2488-3.4993
0.2435
149
0.2031
2209
X-RAY DIFFRACTION
99
3.4993-3.8507
0.2308
142
0.1822
2216
X-RAY DIFFRACTION
99
3.8507-4.4063
0.1939
150
0.1545
2227
X-RAY DIFFRACTION
99
4.4063-5.5451
0.1825
144
0.1492
2230
X-RAY DIFFRACTION
99
5.5451-29.0028
0.2052
147
0.152
2254
X-RAY DIFFRACTION
99
Refinement TLS params.
Method: refined / Origin x: 79.9574 Å / Origin y: 31.905 Å / Origin z: 0.3194 Å
11
12
13
21
22
23
31
32
33
T
0.3498 Å2
0.1295 Å2
0.0723 Å2
-
0.3455 Å2
0.0693 Å2
-
-
0.2776 Å2
L
0.8159 °2
0.4281 °2
-0.3745 °2
-
0.8481 °2
-0.3937 °2
-
-
1.5064 °2
S
0.0157 Å °
-0.0251 Å °
0.0696 Å °
-0.032 Å °
0.0499 Å °
0.0731 Å °
-0.1311 Å °
-0.122 Å °
-0.0534 Å °
Refinement TLS group
Selection details: ALL
+
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