Monochromator: DIAMOND / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9787 Å / Relative weight: 1
Reflection
Resolution: 2.051→39.742 Å / Num. obs: 16840 / % possible obs: 72.01 % / Redundancy: 8.68 % / Biso Wilson estimate: 45.815 Å2 Details: Data were elliptically truncated with STARANISO. Statistics reported are for the observed reflections in spherical shells after apply the elliptical observation criterion. Elliptical ...Details: Data were elliptically truncated with STARANISO. Statistics reported are for the observed reflections in spherical shells after apply the elliptical observation criterion. Elliptical completeness is 94% overall and 82% in the high resolution shell. CC1/2: 0.9963 / Rmerge(I) obs: 0.194 / Rrim(I) all: 0.207 / Χ2: 1.119 / Net I/σ(I): 9.29 / Num. measured all: 146211
Reflection shell
Diffraction-ID: 1
Resolution (Å)
% possible obs (%)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
CC1/2
Rpim(I) all
Rrim(I) all
6.423-39.742
1
7.46
0.047
30.746
6275
841
0.9968
0.018
0.051
5.048-6.423
1
8.28
0.069
22.849
6972
842
0.9983
0.026
0.074
4.39-5.048
1
8.34
0.068
24.504
7024
842
0.9974
0.025
0.072
3.974-4.39
1
8.53
0.083
20.179
7191
843
0.9973
0.03
0.088
3.682-3.974
1
8.58
0.117
16.997
7212
841
0.9949
0.042
0.124
3.458-3.682
1
8.63
0.149
13.518
7279
843
0.9937
0.054
0.158
3.277-3.458
1
8.8
0.193
11.036
7408
842
0.9953
0.068
0.205
3.131-3.277
1
8.84
0.264
8.624
7433
841
0.992
0.093
0.28
3.01-3.131
1
8.87
0.374
6.375
7465
842
0.9825
0.132
0.397
2.901-3.01
0.9929
8.93
0.483
5.113
7521
842
0.9605
0.169
0.513
2.802-2.901
0.9142
8.85
0.573
4.305
7450
842
0.9467
0.202
0.608
2.707-2.802
0.8472
8.82
0.629
3.919
7432
843
0.9442
0.223
0.668
2.616-2.707
0.7718
8.81
0.688
3.611
7420
842
0.9189
0.244
0.731
2.53-2.616
0.717
8.9
0.815
2.967
7485
841
0.8947
0.287
0.865
2.448-2.53
0.6482
8.91
0.922
2.468
7506
842
0.7631
0.327
0.979
2.367-2.448
0.5903
8.98
1.051
2.216
7570
843
0.7531
0.37
1.115
2.291-2.367
0.545
9.03
1.187
1.95
7606
842
0.7009
0.417
1.259
2.216-2.291
0.4895
9.07
1.403
1.745
7636
842
0.5805
0.489
1.487
2.139-2.216
0.4085
9.09
1.477
1.607
7654
842
0.5338
0.515
1.566
2.051-2.139
0.3088
7.94
1.861
1.18
6672
842
0.3023
0.683
1.988
-
Processing
Software
Name
Version
Classification
PHENIX
1.15.2_3472
refinement
XDS
VERSIONJun1, 2017BUILT=20170923
datareduction
XDS
VERSIONJun1, 2017BUILT=20170923
datascaling
PDB_EXTRACT
3.25
dataextraction
PHENIX
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: 2P02
Resolution: 2.051→39.74 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 23.36 / Stereochemistry target values: ML Details: 1. Data was aniostropically truncated with Staraniso. 2. Reference model restraints derrived from a higher resolution native structure, PDB-ID 2p02, were applied throughout. 3. While the ...Details: 1. Data was aniostropically truncated with Staraniso. 2. Reference model restraints derrived from a higher resolution native structure, PDB-ID 2p02, were applied throughout. 3. While the crystallization drop was setup with protein in a buffer containing 0.002M ADP, the density in the ATP binding site had a break indicating that it was likely adenosine and not ADP bound. The density in the region of the phosphate binding site was disordered. In the end, it was modeled as a disordered pyrophosphate with a magnesium ion from the protein buffer and a potassium ion from the crystallization condition.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2029
825
4.9 %
RANDOM
Rwork
0.1726
16010
-
-
obs
0.1741
16835
72 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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