Resolution: 2→2.03 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 2.7 / Rsym value: 0.211 / % possible all: 85.1
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
SOLVE
phasing
PHENIX
(phenix.refine: 1.8.1_1168)
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.002→28.5 Å / SU ML: 0.25 / σ(F): 1.54 / Phase error: 24.92 / Stereochemistry target values: ML Details: THE ENTRY CONTAINS FRIEDEL PAIRS IN F_PLUS/MINUS COLUMNS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2358
3720
5.27 %
Random
Rwork
0.2018
-
-
-
obs
0.2036
38857
93.96 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2.002→28.5 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4106
0
12
65
4183
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
4172
X-RAY DIFFRACTION
f_angle_d
1.075
5636
X-RAY DIFFRACTION
f_dihedral_angle_d
14.27
1600
X-RAY DIFFRACTION
f_chiral_restr
0.066
704
X-RAY DIFFRACTION
f_plane_restr
0.004
702
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 27
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
% reflection obs (%)
2.0023-2.0276
0.3277
125
0.2644
2165
82
2.0276-2.0543
0.3039
122
0.258
2270
88
2.0543-2.0824
0.2706
123
0.2452
2311
88
2.0824-2.1122
0.3381
130
0.246
2389
88
2.1122-2.1437
0.2762
129
0.2377
2347
90
2.1437-2.1772
0.2703
130
0.2359
2343
91
2.1772-2.2129
0.254
139
0.2232
2443
91
2.2129-2.251
0.2648
139
0.2206
2493
93
2.251-2.2919
0.2464
135
0.2373
2395
93
2.2919-2.336
0.2985
141
0.2133
2494
93
2.336-2.3836
0.239
134
0.2069
2489
94
2.3836-2.4354
0.2747
135
0.2066
2458
94
2.4354-2.4921
0.2304
140
0.2147
2552
95
2.4921-2.5544
0.233
141
0.2061
2461
96
2.5544-2.6234
0.2523
143
0.2106
2534
96
2.6234-2.7005
0.2454
134
0.2311
2537
96
2.7005-2.7876
0.2739
145
0.2316
2563
97
2.7876-2.8871
0.2702
143
0.2209
2507
97
2.8871-3.0026
0.2859
143
0.2405
2568
97
3.0026-3.1391
0.3109
144
0.2486
2591
97
3.1391-3.3044
0.2735
138
0.2219
2561
97
3.3044-3.5111
0.229
151
0.2204
2593
97
3.5111-3.7816
0.23
142
0.1953
2554
98
3.7816-4.1611
0.2186
143
0.1727
2578
98
4.1611-4.7608
0.1796
147
0.1472
2595
98
4.7608-5.9889
0.1827
146
0.187
2605
98
5.9889-28.5033
0.1713
138
0.1548
2454
93
Refinement TLS params.
Method: refined / Origin x: -23.9389 Å / Origin y: 8.9465 Å / Origin z: -0.205 Å
11
12
13
21
22
23
31
32
33
T
0.1938 Å2
-0.0019 Å2
-0.0186 Å2
-
0.2086 Å2
-0.0124 Å2
-
-
0.2112 Å2
L
0.2555 °2
-0.0034 °2
-0.1383 °2
-
0.265 °2
-0.1829 °2
-
-
0.568 °2
S
-0.0208 Å °
-0.0517 Å °
0.0472 Å °
0.0298 Å °
0.0298 Å °
0.0271 Å °
-0.043 Å °
-0.0348 Å °
-0.0167 Å °
Refinement TLS group
Selection details: ALL
+
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