Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 3.3→48.43 Å / Num. obs: 21081 / % possible obs: 98.9 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Biso Wilson estimate: 83.35 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 7.8
Reflection shell
Resolution: 3.3→3.56 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.74 / Mean I/σ(I) obs: 2.4 / % possible all: 95.8
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.3→47.74 Å / Cor.coef. Fo:Fc: 0.9265 / Cor.coef. Fo:Fc free: 0.937 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.403 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2189
1082
5.13 %
RANDOM
Rwork
0.2003
-
-
-
obs
0.2013
21080
98.86 %
-
Displacement parameters
Biso mean: 109.1 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.6089 Å2
0 Å2
7.4205 Å2
2-
-
18.8267 Å2
0 Å2
3-
-
-
-18.2177 Å2
Refinement step
Cycle: LAST / Resolution: 3.3→47.74 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7060
0
74
0
7134
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
7252
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.1
9836
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
3444
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
210
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1052
HARMONIC
5
X-RAY DIFFRACTION
t_it
7252
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.49
X-RAY DIFFRACTION
t_other_torsion
3.33
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
944
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
8196
SEMIHARMONIC
4
LS refinement shell
Resolution: 3.3→3.46 Å / Total num. of bins used: 11
Rfactor
Num. reflection
% reflection
Rfree
0.2658
122
4.58 %
Rwork
0.2292
2542
-
all
0.2309
2664
-
obs
-
-
98.86 %
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
1.9696
-0.9479
-0.1379
1.859
0.9243
1.7292
-0.0827
-0.2173
-0.2116
0.1955
0.0162
-0.2549
0.3627
0.3738
0.0665
0.2403
0.045
0.299
-0.3284
0.0833
-0.1269
94.4377
-26.9833
35.8085
2
2.1464
1.4678
0.3043
1.8801
-0.4154
1.2156
0.2784
-0.3056
0.5202
0.1821
-0.2386
0.2077
-0.5953
0.0652
-0.0398
0.2513
-0.0839
0.3698
-0.3225
-0.0861
-0.0319
96.4863
3.8558
36.5361
3
1.9658
0.697
0.5325
2.781
-0.0441
1.4657
0.1103
0.3641
-0.3912
-0.6237
-0.0426
0.5998
0.135
-0.195
-0.0677
0.381
0.0216
0.2013
-0.4336
-0.1103
-0.096
76.6839
-24.2941
15.3651
4
1.5259
-1.2234
-0.5144
1.0344
0.441
0.9751
0.2522
0.1766
0.1959
-0.3733
-0.1721
0.5688
-0.45
0.047
-0.0801
0.3367
0.0359
0.1846
-0.4073
-0.0222
0.1504
69.0184
3.2962
21.2928
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
3
X-RAY DIFFRACTION
3
CHAINC
4
X-RAY DIFFRACTION
4
CHAIND
+
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