Monochromator: Mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.99294 Å / Relative weight: 1
Reflection
Resolution: 2.781→41.92 Å / Num. obs: 18225 / % possible obs: 98.7 % / Redundancy: 4.3 % / Biso Wilson estimate: 78.5 Å2 / Rmerge(I) obs: 0.078 / Net I/σ(I): 17.8
Reflection shell
Resolution: 2.78→2.88 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.783 / Mean I/σ(I) obs: 1.9 / % possible all: 99.1
-
Processing
Software
Name
Version
Classification
BSS
datacollection
PHASER
phasing
PHENIX
(phenix.refine: 1.6.3_473)
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.781→41.92 Å / FOM work R set: 0.772 / SU ML: 0.46 / σ(F): 1.34 / Phase error: 28.13 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3035
930
5.11 %
Random
Rwork
0.2478
-
-
-
obs
0.2506
18200
98.96 %
-
Solvent computation
Shrinkage radii: 0.61 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 69.203 Å2 / ksol: 0.303 e/Å3
Displacement parameters
Biso mean: 77.2341 Å2
Baniso -1
Baniso -2
Baniso -3
1-
7.3303 Å2
0 Å2
-0 Å2
2-
-
7.3303 Å2
0 Å2
3-
-
-
-14.6606 Å2
Refinement step
Cycle: LAST / Resolution: 2.781→41.92 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3001
0
29
0
3030
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.033
3282
X-RAY DIFFRACTION
f_angle_d
0.956
4223
X-RAY DIFFRACTION
f_dihedral_angle_d
14.625
1085
X-RAY DIFFRACTION
f_chiral_restr
0.071
538
X-RAY DIFFRACTION
f_plane_restr
0.007
507
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.7808-2.9273
0.3508
144
0.3004
2395
X-RAY DIFFRACTION
99
2.9273-3.1107
0.3167
146
0.282
2388
X-RAY DIFFRACTION
99
3.1107-3.3508
0.2987
128
0.2361
2434
X-RAY DIFFRACTION
100
3.3508-3.6878
0.2654
146
0.2041
2419
X-RAY DIFFRACTION
99
3.6878-4.221
0.2662
115
0.2118
2494
X-RAY DIFFRACTION
99
4.221-5.3163
0.2807
127
0.2229
2507
X-RAY DIFFRACTION
99
5.3163-41.9246
0.3554
124
0.2915
2633
X-RAY DIFFRACTION
96
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
1.0152
2.0129
0.4789
0.9584
-0.2916
1.5187
0.0617
-0.111
0.0682
0.2622
0.1414
-0.1061
0.0507
-0.0887
-0.0638
0.1524
0.1886
0.0518
0.4826
0.1362
0.3402
18.8031
-8.5887
33.082
2
1.6599
0.3193
-1.2059
2.3628
-0.3482
2.9361
0.4202
-0.6714
0.0271
0.19
-0.0647
-0.1654
-0.2475
0.1575
-0.1464
0.297
0.2689
0.0737
0.6644
-0.0258
0.2231
30.627
4.9032
32.6248
3
0.176
0.8003
-0.2175
2.3668
0.2454
2.5023
-0.1118
0.0352
0.2391
-0.0509
0.2854
0.1061
-0.1046
-0.3511
-0.2042
0.0545
0.056
-0.0346
0.4672
0.1463
0.2168
26.5359
4.0365
14.8986
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chainAandresid330:429
2
X-RAY DIFFRACTION
2
chainAandresid112:209
3
X-RAY DIFFRACTION
3
chainAand (resid1:111orresid210:329)
+
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