Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97967 Å / Relative weight: 1
Reflection
Resolution: 1.9→50 Å / Num. obs: 12741 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 8.7 % / Biso Wilson estimate: 27.6 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 38.9
Reflection shell
Resolution: 1.9→1.93 Å / Redundancy: 8.8 % / Rmerge(I) obs: 0.591 / Mean I/σ(I) obs: 4 / Num. unique all: 639 / % 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: 1.6.4_486)
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
DM
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.898→26.098 Å / SU ML: 0.2 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 19.06 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2226
956
7.51 %
random
Rwork
0.1867
-
-
-
obs
0.1894
12735
99.58 %
-
all
-
12735
-
-
Solvent computation
Shrinkage radii: 0.77 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 52.313 Å2 / ksol: 0.454 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
0.046 Å2
0 Å2
0 Å2
2-
-
0.046 Å2
-0 Å2
3-
-
-
-0.0921 Å2
Refinement step
Cycle: LAST / Resolution: 1.898→26.098 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
885
0
1
64
950
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.011
941
X-RAY DIFFRACTION
f_angle_d
1.168
1277
X-RAY DIFFRACTION
f_dihedral_angle_d
15.345
359
X-RAY DIFFRACTION
f_chiral_restr
0.074
146
X-RAY DIFFRACTION
f_plane_restr
0.005
162
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.8984-1.9985
0.2662
134
0.2251
1653
X-RAY DIFFRACTION
100
1.9985-2.1236
0.2192
148
0.1939
1638
X-RAY DIFFRACTION
100
2.1236-2.2875
0.2442
135
0.1797
1673
X-RAY DIFFRACTION
100
2.2875-2.5176
0.197
122
0.1768
1672
X-RAY DIFFRACTION
100
2.5176-2.8815
0.2219
125
0.1955
1693
X-RAY DIFFRACTION
100
2.8815-3.6288
0.2429
138
0.1908
1701
X-RAY DIFFRACTION
100
3.6288-26.1008
0.2091
154
0.1791
1749
X-RAY DIFFRACTION
97
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
4.0523
1.4027
1.1097
5.1029
0.7508
0.9882
0.1546
-0.5415
0.1403
0.6145
-0.301
0.1431
-0.1076
-0.2068
0.1145
0.2704
-0.0025
-0.0383
0.2227
0.036
0.2006
27.6854
16.6862
44.2144
2
3.5381
-1.1249
0.2806
3.8591
-1.088
0.4107
-0.3311
-0.0156
0.4248
0.6514
0.4301
0.2811
-0.2727
0.0363
-0.0891
0.3281
0.1125
0.1437
0.2522
0.1114
0.3455
21.1708
23.6674
41.2615
3
2.4242
-0.1128
2.2432
2.983
-0.7618
6.8243
-0.1824
0.1031
-0.1717
-0.3733
0.1319
-0.0095
-0.4143
-0.6097
-0.0525
0.2171
-0.0131
-0.0152
0.2509
0.0485
0.2076
29.1672
18.5583
32.6852
4
0.8802
0.0913
0.1153
2.1793
-0.4502
0.2827
0.0545
-0.0083
-0.4112
-0.2592
-0.0006
-0.3853
0.9633
0.2017
0.112
0.404
-0.0113
-0.0304
0.1997
0.0274
0.2274
26.9433
5.498
34.8059
5
1.3247
-0.6626
0.7072
1.4434
-0.7385
0.7093
0.0827
0.1689
-0.2014
0.1768
0.128
-0.0036
-0.1092
-0.1007
-0.1313
0.2171
0.0099
-0.0266
0.2639
-0.001
0.1424
35.5787
-0.5164
12.0208
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(chainAandresid3:26)
2
X-RAY DIFFRACTION
2
(chainAandresid27:45)
3
X-RAY DIFFRACTION
3
(chainAandresid46:59)
4
X-RAY DIFFRACTION
4
(chainAandresid60:71)
5
X-RAY DIFFRACTION
5
(chainAandresid74:111)
+
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