Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97911 Å / Relative weight: 1
Reflection
Resolution: 2→100 Å / Num. obs: 21845 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 5.8 % / Rmerge(I) obs: 0.03 / Net I/σ(I): 53
Reflection shell
Resolution: 2→2.02 Å / Redundancy: 4.6 % / Rmerge(I) obs: 0.196 / Mean I/σ(I) obs: 8 / % possible all: 100
-
Processing
Software
Name
Version
Classification
HKL-3000
datacollection
HKL-3000
phasing
PHENIX
(phenix.refine: 1.7.1_743)
refinement
HKL-3000
datareduction
HKL-3000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2→34.594 Å / SU ML: 0.53 / σ(F): 1.34 / Phase error: 21.3 / Stereochemistry target values: MLHL / Details: Hydrogens were added in the riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2377
1037
4.76 %
Rwork
0.1953
-
-
obs
0.1972
21799
99.91 %
Solvent computation
Shrinkage radii: 0.77 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40.13 Å2 / ksol: 0.4 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-2.1087 Å2
-0 Å2
0 Å2
2-
-
-2.1087 Å2
-0 Å2
3-
-
-
4.2174 Å2
Refinement step
Cycle: LAST / Resolution: 2→34.594 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1121
0
5
76
1202
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.019
1180
X-RAY DIFFRACTION
f_angle_d
1.675
1603
X-RAY DIFFRACTION
f_dihedral_angle_d
14.421
430
X-RAY DIFFRACTION
f_chiral_restr
0.095
165
X-RAY DIFFRACTION
f_plane_restr
0.008
214
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.0001-2.1056
0.2864
148
0.2348
2986
X-RAY DIFFRACTION
100
2.1056-2.2375
0.2902
165
0.2257
2901
X-RAY DIFFRACTION
100
2.2375-2.4102
0.2568
168
0.1957
2998
X-RAY DIFFRACTION
100
2.4102-2.6526
0.231
163
0.1984
2952
X-RAY DIFFRACTION
100
2.6526-3.0363
0.2741
119
0.1834
2966
X-RAY DIFFRACTION
100
3.0363-3.8246
0.2352
138
0.1862
2978
X-RAY DIFFRACTION
100
3.8246-34.599
0.2021
136
0.1927
2981
X-RAY DIFFRACTION
100
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
2.1735
0.165
-0.5563
3.8082
0.2133
3.5337
-0.1446
0.2946
-0.4766
-0.3735
0.0014
0.6307
0.4816
-0.6357
-0.0827
0.3012
-0.138
0.0649
0.357
-0.0766
0.4059
2.4778
18.485
1.8602
2
1.959
-0.2559
-0.4139
1.1006
-0.1904
2.3438
-0.0654
-0.0592
-0.6534
0.604
0.2915
0.4522
0.2854
0.02
0.7079
0.3237
0.0739
0.355
0.1753
0.0856
0.1895
9.7813
20.4726
14.3858
3
1.8243
1.1885
-0.9965
0.9166
-0.6664
1.065
-0.1048
0.0627
-0.2954
0.2871
0.036
0.5153
0.2134
-0.611
0.0877
0.3518
0.0272
0.3545
0.3831
0.1147
0.6354
-4.0792
20.114
17.9493
4
1.219
-0.5482
-0.4508
1.6718
0.0312
1.9357
-0.1726
0.1475
-0.2442
0.1726
0.1852
0.365
0.0343
-0.4211
-0.038
0.2626
0.0387
0.1708
0.2747
0.0526
0.384
2.7434
25.6707
11.3681
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resseq38:68)
2
X-RAY DIFFRACTION
2
chain 'A' and (resseq69:128)
3
X-RAY DIFFRACTION
3
chain 'A' and (resseq129:140)
4
X-RAY DIFFRACTION
4
chain 'A' and (resseq141:181)
+
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