Monochromator: Double silicon(111) crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.075 Å / Relative weight: 1
Reflection
Resolution: 2.54→50 Å / Num. all: 27323 / Num. obs: 26488 / % possible obs: 96.9 % / Redundancy: 11.9 % / Biso Wilson estimate: 37.62 Å2 / Rmerge(I) obs: 0.229 / Rsym value: 0.191 / Net I/σ(I): 11.4
Reflection shell
Resolution: 2.54→2.59 Å / Redundancy: 12.1 % / Rmerge(I) obs: 0.1323 / Mean I/σ(I) obs: 2.4
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
MOLREP
10.2.23
phasing
REFMAC
5.5.0109
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.54→50 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.883 / SU B: 19.972 / SU ML: 0.204 / Cross valid method: THROUGHOUT / ESU R Free: 0.302 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24661
1328
5 %
RANDOM
Rwork
0.18179
-
-
-
obs
0.18502
25161
97.13 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 22.469 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.1 Å2
0 Å2
0 Å2
2-
-
0.1 Å2
0 Å2
3-
-
-
-0.21 Å2
Refinement step
Cycle: LAST / Resolution: 2.54→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5212
0
81
222
5515
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.021
5443
X-RAY DIFFRACTION
r_angle_refined_deg
1.405
1.96
7423
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.2
5
668
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.63
24.195
267
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.364
15
823
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.258
15
35
X-RAY DIFFRACTION
r_chiral_restr
0.096
0.2
794
X-RAY DIFFRACTION
r_gen_planes_refined
0.012
0.021
4262
X-RAY DIFFRACTION
r_mcbond_it
1.01
1.5
3338
X-RAY DIFFRACTION
r_mcangle_it
1.918
2
5328
X-RAY DIFFRACTION
r_scbond_it
3.178
3
2105
X-RAY DIFFRACTION
r_scangle_it
5.043
4.5
2094
LS refinement shell
Resolution: 2.54→2.61 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.305
69
-
Rwork
0.221
1436
-
obs
-
-
76.36 %
Refinement TLS params.
Method: refined / Origin x: -2.3304 Å / Origin y: 34.701 Å / Origin z: -3.0964 Å
11
12
13
21
22
23
31
32
33
T
0.0095 Å2
-0.0035 Å2
0.0014 Å2
-
0.0229 Å2
0.0013 Å2
-
-
0.0067 Å2
L
0.6014 °2
-0.0116 °2
-0.0285 °2
-
0.389 °2
-0.0701 °2
-
-
0.5881 °2
S
0.0129 Å °
-0.0682 Å °
-0.0461 Å °
-0.0061 Å °
0.0089 Å °
0.0095 Å °
-0.014 Å °
-0.026 Å °
-0.0217 Å °
+
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