Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.6→47.4 Å / Num. obs: 53683 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / Biso Wilson estimate: 42.06 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 10.1
Reflection shell
Resolution: 2.6→2.74 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 2.7 / % possible all: 99.6
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.6→47.375 Å / SU ML: 0.39 / σ(F): 1.34 / Phase error: 28.83 / Stereochemistry target values: ML Details: RESIDUES 176-815 ARE ORDERED. THE PROTEIN CRYSTALLISED WAS SELENOMETHIONINE DERIVATIVE BUT SINCE SELENOMETHIONINE OCCUPANCY WAS PARTIAL ALL METHIONINE RESIDUES HAVE BEEN ASSIGNED AS MET RATHER THAN MSE.
Rfactor
Num. reflection
% reflection
Rfree
0.2508
2726
5.1 %
Rwork
0.1995
-
-
obs
0.2022
53587
99.19 %
Solvent computation
Shrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 44.676 Å2 / ksol: 0.361 e/Å3
Displacement parameters
Biso mean: 48.78 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.3728 Å2
-0 Å2
14.5069 Å2
2-
-
11.9981 Å2
0 Å2
3-
-
-
-9.6253 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→47.375 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
9860
0
125
208
10193
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
10216
X-RAY DIFFRACTION
f_angle_d
0.885
13921
X-RAY DIFFRACTION
f_dihedral_angle_d
13.772
3491
X-RAY DIFFRACTION
f_chiral_restr
0.06
1528
X-RAY DIFFRACTION
f_plane_restr
0.003
1765
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6-2.6473
0.3416
138
0.2901
2658
X-RAY DIFFRACTION
99
2.6473-2.6982
0.3922
142
0.3024
2681
X-RAY DIFFRACTION
99
2.6982-2.7533
0.36
136
0.3006
2628
X-RAY DIFFRACTION
99
2.7533-2.8131
0.3736
153
0.2812
2663
X-RAY DIFFRACTION
99
2.8131-2.8785
0.3094
112
0.2541
2701
X-RAY DIFFRACTION
99
2.8785-2.9505
0.3794
126
0.2628
2670
X-RAY DIFFRACTION
99
2.9505-3.0303
0.324
146
0.2617
2670
X-RAY DIFFRACTION
99
3.0303-3.1194
0.3154
166
0.2698
2644
X-RAY DIFFRACTION
99
3.1194-3.2201
0.3182
142
0.2374
2669
X-RAY DIFFRACTION
100
3.2201-3.3352
0.2763
135
0.2173
2663
X-RAY DIFFRACTION
99
3.3352-3.4687
0.2344
149
0.1937
2716
X-RAY DIFFRACTION
99
3.4687-3.6265
0.2619
155
0.1987
2641
X-RAY DIFFRACTION
99
3.6265-3.8176
0.2513
162
0.185
2666
X-RAY DIFFRACTION
100
3.8176-4.0566
0.1872
170
0.1626
2650
X-RAY DIFFRACTION
100
4.0566-4.3697
0.1768
151
0.1409
2673
X-RAY DIFFRACTION
99
4.3697-4.809
0.191
136
0.1325
2681
X-RAY DIFFRACTION
98
4.809-5.504
0.2027
136
0.1556
2676
X-RAY DIFFRACTION
98
5.504-6.931
0.2464
129
0.2076
2742
X-RAY DIFFRACTION
100
6.931-47.3828
0.2214
142
0.1935
2769
X-RAY DIFFRACTION
99
+
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