Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9801 Å / Relative weight: 1
Reflection
Resolution: 1.67→50 Å / Num. obs: 79955 / % possible obs: 99.7 % / Redundancy: 6.82 % / CC1/2: 0.99 / Rrim(I) all: 0.06 / Net I/σ(I): 21.9
Reflection shell
Resolution: 1.67→1.78 Å / Redundancy: 6.67 % / Mean I/σ(I) obs: 3.36 / Num. unique obs: 12767 / CC1/2: 0.92 / Rrim(I) all: 0.61 / % possible all: 98
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XDS
datareduction
XDS
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.67→43.3 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.447 / SU ML: 0.06 / Cross valid method: THROUGHOUT / ESU R: 0.097 / ESU R Free: 0.093 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18552
2107
5 %
RANDOM
Rwork
0.15782
-
-
-
obs
0.15919
40018
99.69 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parameters
Biso mean: 22.756 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.33 Å2
-0 Å2
-0 Å2
2-
-
-0.76 Å2
0 Å2
3-
-
-
1.09 Å2
Refinement step
Cycle: LAST / Resolution: 1.67→43.3 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3006
0
0
395
3401
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.018
3129
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2883
X-RAY DIFFRACTION
r_angle_refined_deg
1.789
1.874
4263
X-RAY DIFFRACTION
r_angle_other_deg
1.178
2.892
6673
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.14
5
398
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.522
22.378
143
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.319
15
443
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.027
15
30
X-RAY DIFFRACTION
r_chiral_restr
0.116
0.2
463
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
3535
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
683
X-RAY DIFFRACTION
r_mcbond_it
1.673
1.261
1568
X-RAY DIFFRACTION
r_mcbond_other
1.672
1.261
1567
X-RAY DIFFRACTION
r_mcangle_it
2.377
1.883
1953
X-RAY DIFFRACTION
r_mcangle_other
2.376
1.883
1954
X-RAY DIFFRACTION
r_scbond_it
3.255
1.635
1561
X-RAY DIFFRACTION
r_scbond_other
3.255
1.635
1561
X-RAY DIFFRACTION
r_scangle_other
4.58
2.323
2304
X-RAY DIFFRACTION
r_long_range_B_refined
6.36
17.416
3422
X-RAY DIFFRACTION
r_long_range_B_other
6.234
16.405
3299
LS refinement shell
Resolution: 1.675→1.718 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.398
149
-
Rwork
0.396
2822
-
obs
-
-
96.15 %
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
1.3832
-0.3351
0.1044
1.3707
-0.4964
0.7301
0.009
0.1203
0.0927
-0.0707
0.008
0.0451
-0.0357
-0.0054
-0.017
0.0154
-0.0056
0.0023
0.0166
-0.0001
0.046
12.478
54.78
20.639
2
1.1215
-0.2103
-0.1827
1.3282
0.2807
0.6551
-0.0054
0.0964
-0.0806
-0.1222
0.01
0.0784
0.042
-0.006
-0.0046
0.0209
-0.0049
-0.0139
0.012
-0.0013
0.0276
17.159
31.225
19.408
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
3 - 281
2
X-RAY DIFFRACTION
2
B
3 - 281
+
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