Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.975 Å / Relative weight: 1
Reflection
Resolution: 1.55→50 Å / Num. obs: 79666 / % possible obs: 97 % / Observed criterion σ(I): 0 / Redundancy: 7.1 % / Biso Wilson estimate: 26.94 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 39.7
Reflection shell
Resolution: 1.55→1.58 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 3.3 / % possible all: 96
-
Processing
Software
Name
Version
Classification
BUSTER
2.9.2
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.66→30.55 Å / Cor.coef. Fo:Fc: 0.9662 / Cor.coef. Fo:Fc free: 0.9574 / Cross valid method: THROUGHOUT / σ(F): 0 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1975
3299
5.07 %
RANDOM
Rwork
0.1699
-
-
-
obs
0.1713
65066
-
-
Displacement parameters
Biso mean: 31.98 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.196 Å2
0.0833 Å2
0.4088 Å2
2-
-
-0.1342 Å2
-0.1996 Å2
3-
-
-
-0.0617 Å2
Refine analyze
Luzzati coordinate error obs: 0.199 Å
Refinement step
Cycle: LAST / Resolution: 1.66→30.55 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3995
0
18
649
4662
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.011
4103
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.1
5579
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1355
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
89
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
589
HARMONIC
5
X-RAY DIFFRACTION
t_it
4103
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.93
X-RAY DIFFRACTION
t_other_torsion
16.84
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
555
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
5061
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.66→1.7 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2415
227
4.98 %
Rwork
0.2211
4330
-
all
0.2221
4557
-
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
1.9448
0.8823
-0.169
2.0002
-0.0633
1.3966
-0.0453
0.03
-0.075
0.0108
0.0238
-0.1575
0.0451
0.0717
0.0215
-0.0202
-0.0025
-0.0198
-0.0626
0.0016
-0.0303
14.3769
-1.8033
-35.4087
2
-0.3659
1.9287
-0.2349
3.5458
0.4689
0.9053
0.007
0.0114
-0.0332
-0.09
-0.0613
0.0196
-0.0193
-0.0289
0.0543
-0.0205
-0.0188
-0.0171
-0.0226
-0.021
0.0079
7.6224
-7.9688
-42.3528
3
1.3814
-0.7282
0.2564
0.9897
0.699
3.6791
-0.2088
-0.2495
-0.1665
0.2993
0.0841
0.1156
0.5907
-0.3089
0.1248
0.0634
-0.0054
0.0499
-0.0684
0.0337
-0.1228
3.0529
-3.1697
-11.3016
4
1.3079
-1.0621
0.0046
1.5688
0.1866
0.5275
0.0344
-0.0589
0.0674
0.0118
-0.0404
-0.0084
0.0378
-0.0106
0.006
-0.03
-0.013
0.0233
-0.0271
-0.0025
0.0078
1.2268
16.7124
18.7615
5
1.593
-1.0808
-0.0965
1.7766
0.9321
0.9585
-0.0829
-0.2433
0.2015
-0.012
-0.0384
0.0818
-0.0463
-0.3253
0.1213
-0.0565
0.0515
-0.0353
0.0297
-0.0557
-0.0503
-5.6805
15.4651
-18.1647
6
2.0879
0.1523
0.9013
0.5218
0.6388
1.0989
-0.0167
0.0996
-0.0236
-0.128
0.0169
-0.0203
-0.1282
0.0131
-0.0001
-0.0369
-0.0137
0.021
-0.0357
0.0115
-0.0056
9.0487
29.2287
12.2527
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAIN C AND RESID 298-371)
2
X-RAY DIFFRACTION
2
(CHAIN C AND RESID 372-395)
3
X-RAY DIFFRACTION
3
(CHAIN H AND RESID 1-115)
4
X-RAY DIFFRACTION
4
(CHAIN H AND RESID 116-216)
5
X-RAY DIFFRACTION
5
(CHAIN L AND RESID 1-105)
6
X-RAY DIFFRACTION
6
(CHAIN L AND RESID 106-213)
+
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