Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.265 Å / Relative weight: 1
Reflection
Resolution: 3.3→38.5 Å / Num. obs: 14186 / % possible obs: 98.4 % / Observed criterion σ(I): 1 / Redundancy: 9.1 % / Biso Wilson estimate: 86.82 Å2 / Rmerge(I) obs: 0.13 / Net I/σ(I): 11
Reflection shell
Resolution: 3.3→3.48 Å / Redundancy: 3 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 2.2 / % possible all: 90.6
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.2
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXD
SHARP
phasing
Refinement
Method to determine structure: SIRAS / Resolution: 3.3→37.99 Å / Cor.coef. Fo:Fc: 0.8859 / Cor.coef. Fo:Fc free: 0.8116 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.516 Details: 4AYT USED AS LSSR TARGET RESTRAINTS WITH A TARGET WEIGHT OF 0.1. THIS ENTRY HAS BEEN REREFINED WITH A MORE RECENT VERSION OF BUSTER V.2.11.2 AND REPLACES A PREVIOUS ENTRY 4AA3.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2861
585
4.14 %
RANDOM
Rwork
0.2506
-
-
-
obs
0.2522
14134
98.31 %
-
Displacement parameters
Biso mean: 109.09 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-14.677 Å2
0 Å2
0 Å2
2-
-
-14.677 Å2
0 Å2
3-
-
-
29.354 Å2
Refine analyze
Luzzati coordinate error obs: 0.985 Å
Refinement step
Cycle: LAST / Resolution: 3.3→37.99 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4061
0
91
0
4152
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
4233
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.94
5777
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1936
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
74
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
649
HARMONIC
5
X-RAY DIFFRACTION
t_it
4233
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
1.96
X-RAY DIFFRACTION
t_other_torsion
2.68
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
595
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
4906
SEMIHARMONIC
4
LS refinement shell
Resolution: 3.3→3.56 Å / Total num. of bins used: 7
Rfactor
Num. reflection
% reflection
Rfree
0.2844
108
4.08 %
Rwork
0.2623
2538
-
all
0.2632
2646
-
obs
-
-
98.31 %
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
1.0889
0.3694
0.176
1.5297
-1.4449
7.476
-0.0009
-0.3701
-0.2619
-0.2004
-0.0884
-0.1547
0.4623
0.6273
0.0893
0.0449
-0.1243
0.0917
-0.0754
0.0643
-0.1706
-25.5657
26.6117
-34.6055
2
0.4207
0.1294
1.0409
0.5252
-0.0809
1.3932
-0.0711
-0.183
-0.0531
0.03
-0.215
0.0053
0.0145
0.162
0.2861
0.1713
-0.2434
0.0671
0.1046
0.0498
-0.2202
-14.8463
48.6026
-33.7008
3
1.4635
1.5757
-3.3392
2.1844
-1.2367
2.5695
-0.1155
-0.2336
-0.197
0.1965
0.1069
-0.1738
-0.1505
0.3189
0.0087
-0.1673
-0.0858
-0.0875
0.5822
0.3024
-0.4024
-15.5267
26.2898
3.442
4
8.7094
-0.4912
-0.3403
0.9485
-1.8341
6.5293
-0.2424
-0.1699
-0.3448
0.415
-0.3989
0.1917
-0.7218
0.818
0.6413
0.2693
-0.153
-0.066
-0.0363
0.1585
-0.6161
-34.3732
23.0221
15.2006
5
1.841
0.3236
-1.0656
-0.24
2.7881
8.5386
0.0262
-0.3139
0.2246
0.1411
-0.1498
0.0995
-0.2551
0.4062
0.1236
0.2416
-0.0682
-0.043
0.3089
0.2594
-0.4686
-34.1062
26.0949
28.1226
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAIN A AND RESID 154-276
2
X-RAY DIFFRACTION
2
CHAIN A AND RESID 277 - 448
3
X-RAY DIFFRACTION
3
CHAIN A AND RESID 449-513
4
X-RAY DIFFRACTION
4
CHAIN A AND RESID 514-643
5
X-RAY DIFFRACTION
5
CHAIN A AND RESID 644-717
+
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