Resolution: 1.9→2 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.697 / Mean I/σ(I) obs: 3.5 / Num. unique all: 2470 / Rsym value: 0.585 / % possible all: 98.7
-
Processing
Software
Name
Version
Classification
ADSC
Quantum
datacollection
SOLVE
phasing
PHENIX
(phenix.refine: dev_237)
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.9→19.729 Å / SU ML: 0.23 / Cross valid method: THROUGHOUT / σ(F): 0.02 / Phase error: 22.64 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23
840
5.08 %
random
Rwork
0.172
-
-
-
obs
0.1749
16545
96.03 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 40.664 Å2 / ksol: 0.379 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
8.2208 Å2
-0 Å2
-0.3798 Å2
2-
-
-3.1687 Å2
0 Å2
3-
-
-
-5.052 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→19.729 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1666
0
13
132
1811
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.006
1710
X-RAY DIFFRACTION
f_angle_d
1.035
2305
X-RAY DIFFRACTION
f_dihedral_angle_d
16.627
651
X-RAY DIFFRACTION
f_chiral_restr
0.071
253
X-RAY DIFFRACTION
f_plane_restr
0.004
298
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9001-2.0191
0.2958
135
0.2281
2420
X-RAY DIFFRACTION
90
2.0191-2.1748
0.2354
141
0.1795
2562
X-RAY DIFFRACTION
95
2.1748-2.3933
0.2067
148
0.1709
2622
X-RAY DIFFRACTION
97
2.3933-2.7389
0.2817
129
0.1778
2645
X-RAY DIFFRACTION
97
2.7389-3.4477
0.243
127
0.1708
2697
X-RAY DIFFRACTION
98
3.4477-19.7299
0.1937
160
0.1568
2759
X-RAY DIFFRACTION
99
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
0.1786
-0.0679
-0.3802
0.4279
0.3241
0.9787
-0.0342
0.0141
-0.0198
-0.0842
0.0021
0.0643
0.0429
-0.1011
0.0344
0.1012
0.0128
-0.0039
0.105
-0.0056
0.1112
32.7552
14.8921
17.5175
2
0.8542
0.2158
-0.5097
0.9246
0.2516
1.0874
0.0094
-0.181
0.0299
0.4625
-0.0808
0.0763
-0.1506
0.0717
0.0437
0.1567
0.0098
0.0022
0.109
-0.0034
0.1078
31.5778
21.5132
35.3808
3
0.1994
-0.1952
0.0302
0.6669
0.3913
0.3716
-0.0414
0.0895
-0.0201
-0.0427
-0.0659
0.1127
0.0851
-0.0285
0.0909
0.1144
-0.0252
0.0097
0.1167
0.0012
0.1341
33.5049
9.5915
13.3146
4
0.984
0.0966
0.2579
1.1176
0.4193
0.2074
0.0815
0.2331
0.087
-0.3099
-0.066
0.2118
-0.0742
-0.4008
0.0385
0.1573
0.0194
-0.0313
0.2393
-0.0326
0.1105
28.6324
13.0769
4.6659
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(chainAandresid1:94)
2
X-RAY DIFFRACTION
2
(chainAandresid95:133)
3
X-RAY DIFFRACTION
3
(chainAandresid134:172)
4
X-RAY DIFFRACTION
4
(chainAandresid173:210)
+
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