Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97918 Å / Relative weight: 1
Reflection
Resolution: 1.76→37.539 Å / Num. obs: 43052 / % possible obs: 97.4 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.044 / Net I/σ(I): 19.6
Reflection shell
Resolution: 1.76→1.79 Å / Rmerge(I) obs: 0.365
-
Processing
Software
Name
Version
Classification
PHENIX
1.8.4_1496
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MLPHARE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.76→37.539 Å / SU ML: 0.16 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 19.95 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2218
2171
5.04 %
Rwork
0.1812
-
-
obs
0.1832
43049
97.57 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.76→37.539 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2969
0
7
213
3189
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
3063
X-RAY DIFFRACTION
f_angle_d
1.04
4177
X-RAY DIFFRACTION
f_dihedral_angle_d
13.694
1106
X-RAY DIFFRACTION
f_chiral_restr
0.043
489
X-RAY DIFFRACTION
f_plane_restr
0.006
537
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.7595-1.7978
0.2897
134
0.2459
2425
X-RAY DIFFRACTION
94
1.7978-1.8396
0.2888
147
0.2192
2466
X-RAY DIFFRACTION
99
1.8396-1.8856
0.2457
133
0.2105
2571
X-RAY DIFFRACTION
99
1.8856-1.9366
0.2462
138
0.2025
2565
X-RAY DIFFRACTION
99
1.9366-1.9936
0.2179
145
0.1922
2534
X-RAY DIFFRACTION
99
1.9936-2.0579
0.2335
133
0.191
2545
X-RAY DIFFRACTION
99
2.0579-2.1314
0.1932
138
0.1835
2529
X-RAY DIFFRACTION
98
2.1314-2.2168
0.2217
141
0.1745
2546
X-RAY DIFFRACTION
98
2.2168-2.3176
0.2251
134
0.1785
2588
X-RAY DIFFRACTION
99
2.3176-2.4398
0.2291
125
0.1782
2565
X-RAY DIFFRACTION
99
2.4398-2.5926
0.2599
109
0.18
2607
X-RAY DIFFRACTION
98
2.5926-2.7928
0.23
149
0.1818
2579
X-RAY DIFFRACTION
98
2.7928-3.0737
0.2028
130
0.1894
2551
X-RAY DIFFRACTION
98
3.0737-3.5182
0.2333
153
0.1894
2577
X-RAY DIFFRACTION
97
3.5182-4.4314
0.1965
132
0.1647
2591
X-RAY DIFFRACTION
96
4.4314-37.547
0.2141
130
0.1718
2639
X-RAY DIFFRACTION
92
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
0.669
0.1604
0.1519
0.3261
-0.0386
0.1714
0.1403
-0.0704
-0.459
0.1444
-0.2873
0.5188
0.1219
-0.1137
-0.0006
0.2984
0.0003
0.054
0.2884
-0.0162
0.3987
-17.6121
23.6324
60.2904
2
0.7238
-0.4025
0.0857
1.0069
-0.1338
0.2493
0.2254
0.1184
0.1233
-0.2503
-0.2175
-0.2179
-0.0296
0.055
-0.0123
0.2256
0.0674
0.0755
0.186
0.0612
0.1963
11.0269
17.6402
54.4153
3
0.3065
-0.3554
-0.0181
0.8119
-0.1711
0.5675
0.0654
0.0556
0.0732
-0.0789
-0.1013
-0.1286
0.0706
0.1158
0.0001
0.184
0.0355
0.05
0.1481
0.0295
0.1736
10.4921
10.0947
62.646
4
0.5867
-0.6078
-0.0895
1.3267
-0.4601
0.0094
0.1015
-0.0667
0.0108
-0.0716
-0.1417
-0.0751
0.1086
-0.0266
-0.0602
0.2597
0.1027
0.0421
0.1177
0.0258
0.1578
6.4847
18.0159
57.4276
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resid40through63 )
2
X-RAY DIFFRACTION
2
chain 'A' and (resid64through220 )
3
X-RAY DIFFRACTION
3
chain 'A' and (resid221through299 )
4
X-RAY DIFFRACTION
4
chain 'A' and (resid300through399 )
+
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