Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97926 Å / Relative weight: 1
Reflection
Resolution: 2.094→35 Å / Num. all: 15323 / Num. obs: 15260 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 6.6 % / Biso Wilson estimate: 27.4 Å2 / Rmerge(I) obs: 0.138 / Net I/σ(I): 16.6
Reflection shell
Resolution: 2.1→2.14 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.743 / Mean I/σ(I) obs: 2.4 / Num. unique all: 749 / % possible all: 100
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
SHELX
modelbuilding
MLPHARE
phasing
DM
modelbuilding
ARP/wARP
modelbuilding
Coot
modelbuilding
PHENIX
(phenix.refine: 1.6.1_357)
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
DM
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.094→30.202 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2268
881
5.79 %
random
Rwork
0.1772
-
-
-
all
0.1799
15213
-
-
obs
0.1799
15213
99.44 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 42.704 Å2 / ksol: 0.424 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
5.9105 Å2
0 Å2
-0 Å2
2-
-
5.9105 Å2
0 Å2
3-
-
-
-11.8211 Å2
Refinement step
Cycle: LAST / Resolution: 2.094→30.202 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1885
0
12
53
1950
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
1959
X-RAY DIFFRACTION
f_angle_d
1
2634
X-RAY DIFFRACTION
f_dihedral_angle_d
16.357
728
X-RAY DIFFRACTION
f_chiral_restr
0.067
271
X-RAY DIFFRACTION
f_plane_restr
0.003
344
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.0942-2.2253
0.2711
164
0.2237
2296
X-RAY DIFFRACTION
99
2.2253-2.3971
0.2614
153
0.2055
2337
X-RAY DIFFRACTION
100
2.3971-2.6382
0.2439
146
0.1896
2368
X-RAY DIFFRACTION
100
2.6382-3.0196
0.2296
147
0.1804
2385
X-RAY DIFFRACTION
100
3.0196-3.8032
0.2224
121
0.155
2435
X-RAY DIFFRACTION
100
3.8032-30.2054
0.2034
150
0.1693
2511
X-RAY DIFFRACTION
98
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
2.9263
-1.7418
1.5687
1.6905
0.913
7.249
-0.3959
-0.0536
1.437
0.4844
0.2824
2.0261
-0.5854
-1.1594
-0.1999
0.4669
-0.0029
0.151
0.4931
-0.0259
0.7329
53.6192
36.2857
20.1468
2
0.7745
0.8798
-0.1682
2.0646
1.5272
3.047
-0.0438
0.0906
0.006
-0.1536
0.0159
0.1459
-0.0466
-0.1466
-0.003
0.2528
0.0157
-0.0175
0.2505
0.0461
0.2613
55.486
19.9776
5.3244
3
9.8557
5.335
5.3961
4.397
2.3787
3.1659
0.6339
0.189
-0.0076
0.5583
0.0755
-0.1335
-0.4475
-1.0952
-0.0313
0.6507
-0.082
0.0451
0.6365
0.054
0.5786
46.7916
6.6911
14.4851
4
0.3106
-0.0631
-0.5058
1.4435
-0.6215
3.3104
-0.16
-0.1302
-0.1302
-0.0346
0.227
0.0196
0.8128
-0.232
0.0565
0.3509
-0.0744
-0.0333
0.2707
0.0336
0.2109
54.6835
13.5804
7.8448
5
5.3739
-3.5558
-6.995
8.4278
2.7465
9.9747
0.2909
-0.9312
0.8176
0.699
0.2352
-0.8345
-0.9054
0.7584
-0.2898
0.2607
-0.0861
-0.0608
0.3355
0.0586
0.2477
60.5653
14.3628
11.2961
6
3.0464
3.0846
1.3525
3.2792
1.9108
2.6274
0.2022
0.6751
-0.6223
-0.523
0.134
-1.0269
0.3662
1.9837
-1.3223
0.2123
0.0757
0.0434
0.5136
-0.0276
0.3586
68.5957
22.5546
52.1667
7
2.5796
0.3823
0.3471
0.1388
0.5284
1.5559
0.0139
-0.1662
-0.1988
0.0739
0.0298
-0.0436
-0.0289
-0.0848
-0.0064
0.2
-0.002
0.0055
0.205
0.0343
0.2089
50.4217
18.2834
51.594
8
2.4785
1.4823
-1.1688
3.1913
-1.5288
1.9595
-0.0514
0.6222
-0.0587
-0.3194
0.176
0.0593
-0.0706
-0.073
0.0471
0.3401
-0.0563
0.0023
0.4596
-0.0176
0.2522
42.0752
18.1603
36.8427
9
3.5111
1.4604
-0.9298
2.8811
-3.2958
3.9702
-0.0427
-0.1008
0.0923
0.1945
-0.043
0.1095
-0.1367
0.007
0.064
0.1811
0.035
-0.0302
0.2465
0.0237
0.2303
38.0104
21.9464
47.8752
10
9.0464
-3.1814
-5.1183
4.0911
2.5326
3.9818
0.3063
0.07
0.3821
-0.1285
0.0133
-0.2429
-0.1907
0.0681
-0.1216
0.2395
-0.026
-0.0289
0.2095
0.0141
0.1486
53.2395
21.6072
41.0488
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(chainAandresid4:11)
2
X-RAY DIFFRACTION
2
(chainAandresid12:66)
3
X-RAY DIFFRACTION
3
(chainAandresid67:75)
4
X-RAY DIFFRACTION
4
(chainAandresid76:106)
5
X-RAY DIFFRACTION
5
(chainAandresid107:114)
6
X-RAY DIFFRACTION
6
(chainBandresid5:12)
7
X-RAY DIFFRACTION
7
(chainBandresid13:55)
8
X-RAY DIFFRACTION
8
(chainBandresid56:75)
9
X-RAY DIFFRACTION
9
(chainBandresid76:94)
10
X-RAY DIFFRACTION
10
(chainBandresid95:114)
+
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