Resolution: 2.85→3 Å / Redundancy: 7.3 % / % possible all: 99.8
-
Processing
Software
Name
Version
Classification
BioCARS
uControl
datacollection
SHARP
phasing
PHENIX
(phenix.refine)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.85→42.47 Å / SU ML: 0.36 Isotropic thermal model: each chain was treated as an independent TLS group σ(F): 1.34 / Phase error: 38.69 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.298
1281
5.14 %
Rwork
0.229
-
-
obs
0.232
24940
82.8 %
all
-
28493
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 75.55 Å2 / ksol: 0.29 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
7.0301 Å2
0 Å2
-0 Å2
2-
-
7.0301 Å2
0 Å2
3-
-
-
-14.0601 Å2
Refinement step
Cycle: LAST / Resolution: 2.85→42.47 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7338
0
172
2
7512
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.006
7699
X-RAY DIFFRACTION
f_angle_d
1.256
10481
X-RAY DIFFRACTION
f_dihedral_angle_d
18.014
2803
X-RAY DIFFRACTION
f_chiral_restr
0.074
1125
X-RAY DIFFRACTION
f_plane_restr
0.005
1362
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.85-2.9641
0.4316
71
0.3437
1165
X-RAY DIFFRACTION
37
2.9641-3.099
0.3896
71
0.3164
1698
X-RAY DIFFRACTION
54
3.099-3.2623
0.3513
124
0.2993
2216
X-RAY DIFFRACTION
70
3.2623-3.4666
0.3897
128
0.2846
2800
X-RAY DIFFRACTION
88
3.4666-3.7341
0.337
180
0.2556
3153
X-RAY DIFFRACTION
100
3.7341-4.1096
0.2768
171
0.2392
3169
X-RAY DIFFRACTION
100
4.1096-4.7036
0.2747
169
0.1938
3167
X-RAY DIFFRACTION
100
4.7036-5.9235
0.2937
175
0.2069
3188
X-RAY DIFFRACTION
100
5.9235-42.4777
0.2579
192
0.2005
3103
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
2.2118
-0.0745
-1.311
1.0104
0.1069
1.6629
-0.0895
-0.8384
0.6756
0.2111
0.268
-0.236
-0.222
0.7255
-0.2121
0.4168
-0.1403
-0.1346
0.6308
-0.3232
0.5945
49.2126
57.7712
14.5137
2
2.1502
-1.0066
0.9724
1.3677
-1.2498
1.0999
0.5251
0.4041
-0.4262
-0.5125
-0.2264
0.3977
0.7916
0.1414
-0.293
0.7778
0.0159
-0.1907
0.3818
-0.2347
0.569
29.4246
23.4086
17.2817
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
chainA
A
6 - 1
2
X-RAY DIFFRACTION
2
chainB
B
6 - 2
+
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