Mass: 18.015 Da / Num. of mol.: 209 / Source method: isolated from a natural source / Formula: H2O
-
Details
Has ligand of interest
N
-
Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.38 Å3/Da / Density % sol: 48.41 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6 Details: Protein dissolved in 50 mM MES pH 6.0, 45% (v/v) DMSO to a concentration of 100 mg/ ml. Equal amounts of the protein solution and a solution containing 50 mM MES pH 6.0, 1.0 M NaCl, 45% (v/v) ...Details: Protein dissolved in 50 mM MES pH 6.0, 45% (v/v) DMSO to a concentration of 100 mg/ ml. Equal amounts of the protein solution and a solution containing 50 mM MES pH 6.0, 1.0 M NaCl, 45% (v/v) DMSO were mixed and equilibrated over a well containing 35% (v/v) saturated solution of ammonium sulphate.
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Data collection
Diffraction
Mean temperature: 293 K Ambient temp details: in situ experiment at room temperature Serial crystal experiment: N
Resolution: 2.2→81.02 Å / SU ML: 0.1677 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 15.5475 Details: Data collected on three crystals were merged and reprocessed resulting in slightly better statistics (possibly due to different parameters used in processing). These merged data were used ...Details: Data collected on three crystals were merged and reprocessed resulting in slightly better statistics (possibly due to different parameters used in processing). These merged data were used for molecular replacement and were then refined.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.169
1777
9.99 %
Random selection
Rwork
0.1291
-
-
-
obs
0.1331
17779
99.98 %
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Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parameters
Biso mean: 25.66 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→81.02 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2450
0
6
209
2665
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.0077
2581
X-RAY DIFFRACTION
f_angle_d
0.961
3532
X-RAY DIFFRACTION
f_chiral_restr
0.0522
380
X-RAY DIFFRACTION
f_plane_restr
0.0053
468
X-RAY DIFFRACTION
f_dihedral_angle_d
10.8921
1503
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2-2.26
0.2006
133
0.1612
1201
X-RAY DIFFRACTION
99.93
2.26-2.33
0.2093
133
0.1404
1191
X-RAY DIFFRACTION
100
2.33-2.4
0.1857
135
0.1424
1208
X-RAY DIFFRACTION
100
2.4-2.49
0.2261
132
0.1417
1193
X-RAY DIFFRACTION
100
2.49-2.59
0.2055
135
0.1377
1212
X-RAY DIFFRACTION
100
2.59-2.7
0.203
133
0.1386
1210
X-RAY DIFFRACTION
100
2.7-2.85
0.1822
135
0.1419
1217
X-RAY DIFFRACTION
99.93
2.85-3.02
0.1826
135
0.1471
1223
X-RAY DIFFRACTION
100
3.02-3.26
0.1974
136
0.1441
1223
X-RAY DIFFRACTION
100
3.26-3.59
0.1382
138
0.1204
1238
X-RAY DIFFRACTION
100
3.59-4.11
0.1387
138
0.0962
1240
X-RAY DIFFRACTION
100
4.11-5.17
0.1238
142
0.0942
1278
X-RAY DIFFRACTION
100
5.17-81.02
0.1696
152
0.1536
1368
X-RAY DIFFRACTION
99.93
+
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