Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9184 Å / Relative weight: 1
Reflection
Resolution: 2.2→35 Å / Num. obs: 339176 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 13.6 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 16
Reflection shell
Resolution: 2.2→2.26 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.7 / % possible all: 99.7
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE: 1.7_650)
refinement
AutoSol
phasing
Refinement
Method to determine structure: SIRAS Starting model: NONE Resolution: 2.2→19.936 Å / SU ML: 0.29 / σ(F): 1.99 / Phase error: 27.76 / Stereochemistry target values: ML Details: RESIDUES FROM 3 TO 107 IN CHAIN WERE NOT MODELED BECAUSE OF NO OBSERVABLE ELECTRON DENSITY. RESIDUES CYS38 TO CYS44 IN CHAIN X WERE MODELED STEREOCHEMICALLY.
Rfactor
Num. reflection
% reflection
Rfree
0.258
4174
5 %
Rwork
0.22
-
-
obs
0.222
83461
99.8 %
Solvent computation
Shrinkage radii: 0.61 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 55.258 Å2 / ksol: 0.366 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
16.8817 Å2
0 Å2
0 Å2
2-
-
-7.5969 Å2
0 Å2
3-
-
-
-9.2848 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→19.936 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8781
0
79
396
9256
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
9378
X-RAY DIFFRACTION
f_angle_d
1.836
12321
X-RAY DIFFRACTION
f_dihedral_angle_d
16.476
3382
X-RAY DIFFRACTION
f_chiral_restr
0.052
1435
X-RAY DIFFRACTION
f_plane_restr
0.003
1580
Refine LS restraints NCS
Ens-ID
Dom-ID
Auth asym-ID
Number
Refine-ID
Type
Rms dev position (Å)
1
1
X
3897
X-RAY DIFFRACTION
POSITIONAL
1
2
Y
3897
X-RAY DIFFRACTION
POSITIONAL
0.083
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2-2.225
0.3642
139
0.3133
2627
X-RAY DIFFRACTION
100
2.225-2.2511
0.3645
134
0.3005
2567
X-RAY DIFFRACTION
100
2.2511-2.2785
0.3191
141
0.299
2670
X-RAY DIFFRACTION
100
2.2785-2.3073
0.3106
134
0.2764
2551
X-RAY DIFFRACTION
100
2.3073-2.3376
0.3249
139
0.2712
2633
X-RAY DIFFRACTION
100
2.3376-2.3696
0.3297
137
0.2598
2597
X-RAY DIFFRACTION
100
2.3696-2.4034
0.2892
139
0.2676
2644
X-RAY DIFFRACTION
100
2.4034-2.4392
0.3106
136
0.2662
2590
X-RAY DIFFRACTION
100
2.4392-2.4773
0.351
139
0.2711
2633
X-RAY DIFFRACTION
100
2.4773-2.5178
0.3772
137
0.2831
2617
X-RAY DIFFRACTION
100
2.5178-2.5611
0.3055
137
0.2781
2595
X-RAY DIFFRACTION
100
2.5611-2.6076
0.3405
139
0.2609
2641
X-RAY DIFFRACTION
100
2.6076-2.6577
0.3058
136
0.2567
2590
X-RAY DIFFRACTION
100
2.6577-2.7118
0.2723
141
0.2515
2660
X-RAY DIFFRACTION
100
2.7118-2.7706
0.3008
136
0.2478
2587
X-RAY DIFFRACTION
100
2.7706-2.8349
0.3008
139
0.2511
2649
X-RAY DIFFRACTION
100
2.8349-2.9055
0.2806
137
0.255
2607
X-RAY DIFFRACTION
100
2.9055-2.9839
0.2755
139
0.2445
2641
X-RAY DIFFRACTION
100
2.9839-3.0714
0.2693
139
0.2422
2640
X-RAY DIFFRACTION
100
3.0714-3.1701
0.261
140
0.2444
2653
X-RAY DIFFRACTION
100
3.1701-3.2829
0.2762
138
0.2316
2634
X-RAY DIFFRACTION
100
3.2829-3.4138
0.2896
140
0.2252
2654
X-RAY DIFFRACTION
100
3.4138-3.5683
0.2775
139
0.2179
2640
X-RAY DIFFRACTION
100
3.5683-3.7552
0.2557
141
0.2004
2672
X-RAY DIFFRACTION
100
3.7552-3.9888
0.2245
140
0.1953
2662
X-RAY DIFFRACTION
100
3.9888-4.2939
0.2053
139
0.177
2651
X-RAY DIFFRACTION
100
4.2939-4.7208
0.2125
142
0.1646
2695
X-RAY DIFFRACTION
100
4.7208-5.3921
0.2297
142
0.1902
2702
X-RAY DIFFRACTION
100
5.3921-6.7494
0.2459
145
0.2164
2747
X-RAY DIFFRACTION
100
6.7494-19.9371
0.1801
150
0.1841
2838
X-RAY DIFFRACTION
99
+
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