Mass: 122.507 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H3ClO3 Details: 3-oxopropanoate adduct was a result of reaction of FG41MSAD and its inhibitor bromopropiolate
Mass: 18.015 Da / Num. of mol.: 357 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 3.43 Å3/Da / Density % sol: 64.18 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: The best crystals for inactivated FG41 MSAD were obtained at 4C from 6-micro liter hanging drops consisting of equal amounts of precipitant solution [0.1 M TRIS buffer, pH 8.5, 2.0 M (NH4) ...Details: The best crystals for inactivated FG41 MSAD were obtained at 4C from 6-micro liter hanging drops consisting of equal amounts of precipitant solution [0.1 M TRIS buffer, pH 8.5, 2.0 M (NH4)H2PO4] and protein solution (24.5 mg/mL in 10 mM sodium phosphate buffer, pH 8)., VAPOR DIFFUSION, HANGING DROP, temperature 277K
Method to determine structure: MOLECULAR REPLACEMENT Starting model: The ligand-free FG41 MSAD was used as the search model for molecular replacement. Resolution: 2.224→45.609 Å / SU ML: 0.28 / σ(F): 1.33 / Phase error: 21.62 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2024
4644
5.06 %
Random
Rwork
0.164
-
-
-
obs
0.166
91715
96.36 %
-
all
-
96301
-
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2.224→45.609 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4920
0
105
357
5382
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
5122
X-RAY DIFFRACTION
f_angle_d
1.295
7003
X-RAY DIFFRACTION
f_dihedral_angle_d
14.251
1781
X-RAY DIFFRACTION
f_chiral_restr
0.068
821
X-RAY DIFFRACTION
f_plane_restr
0.007
904
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2244-2.2497
0.3798
109
0.3755
1450
X-RAY DIFFRACTION
50
2.2497-2.2762
0.3558
82
0.3218
2034
X-RAY DIFFRACTION
67
2.2762-2.3039
0.3107
123
0.2852
2511
X-RAY DIFFRACTION
82
2.3039-2.3331
0.3069
154
0.279
2834
X-RAY DIFFRACTION
95
2.3331-2.3638
0.3223
213
0.2338
2936
X-RAY DIFFRACTION
98
2.3638-2.3962
0.2954
167
0.2256
2993
X-RAY DIFFRACTION
100
2.3962-2.4304
0.239
147
0.2078
3027
X-RAY DIFFRACTION
100
2.4304-2.4667
0.2642
136
0.1998
3036
X-RAY DIFFRACTION
100
2.4667-2.5052
0.2534
141
0.1881
2989
X-RAY DIFFRACTION
100
2.5052-2.5463
0.2144
165
0.1647
3069
X-RAY DIFFRACTION
100
2.5463-2.5902
0.1925
174
0.1645
2956
X-RAY DIFFRACTION
100
2.5902-2.6373
0.2283
160
0.1619
2997
X-RAY DIFFRACTION
100
2.6373-2.688
0.2026
160
0.1544
3048
X-RAY DIFFRACTION
100
2.688-2.7428
0.232
156
0.1661
3022
X-RAY DIFFRACTION
100
2.7428-2.8025
0.2007
148
0.1612
3011
X-RAY DIFFRACTION
100
2.8025-2.8677
0.2185
131
0.1678
3022
X-RAY DIFFRACTION
100
2.8677-2.9394
0.1873
163
0.1673
3032
X-RAY DIFFRACTION
100
2.9394-3.0188
0.2082
138
0.162
3022
X-RAY DIFFRACTION
100
3.0188-3.1076
0.2316
171
0.1653
3000
X-RAY DIFFRACTION
100
3.1076-3.2079
0.1927
165
0.1648
2999
X-RAY DIFFRACTION
100
3.2079-3.3225
0.2459
158
0.1796
3024
X-RAY DIFFRACTION
100
3.3225-3.4555
0.2118
161
0.1773
2989
X-RAY DIFFRACTION
100
3.4555-3.6127
0.2181
191
0.1586
3011
X-RAY DIFFRACTION
100
3.6127-3.8031
0.2029
141
0.1525
3019
X-RAY DIFFRACTION
100
3.8031-4.0412
0.19
190
0.142
2990
X-RAY DIFFRACTION
100
4.0412-4.353
0.159
150
0.1223
3027
X-RAY DIFFRACTION
100
4.353-4.7907
0.1518
144
0.1192
3005
X-RAY DIFFRACTION
100
4.7907-5.4829
0.1927
162
0.14
3023
X-RAY DIFFRACTION
100
5.4829-6.904
0.1901
142
0.1814
3035
X-RAY DIFFRACTION
100
6.904-45.6182
0.158
202
0.1711
2960
X-RAY DIFFRACTION
99
+
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