- PDB-2ouk: ABC Protein ArtP in complex with Sulphate -
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ID or keywords:
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Basic information
Entry
Database: PDB / ID: 2ouk
Title
ABC Protein ArtP in complex with Sulphate
Components
protein ArtP
Keywords
HYDROLASE / ABC Domain / ATPase
Function / homology
Function and homology information
polar-amino-acid-transporting ATPase / ABC-type amino acid transporter activity / ATP hydrolysis activity / ATP binding / metal ion binding Similarity search - Function
Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Apr 28, 2006
Radiation
Monochromator: Double Crystal Monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97973 Å / Relative weight: 1
Reflection
Resolution: 2.15→50 Å / Num. obs: 55290 / % possible obs: 94.2 % / Observed criterion σ(F): 5 / Redundancy: 3.3 % / Biso Wilson estimate: 35.9 Å2 / Rmerge(I) obs: 0.087 / Χ2: 0.813 / Net I/σ(I): 7
Reflection shell
Resolution: 2.15→2.23 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.465 / Mean I/σ(I) obs: 1.45 / Num. unique all: 4714 / Χ2: 0.575 / % possible all: 80.3
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Phasing
Phasing MR
Highest resolution
Lowest resolution
Rotation
2.5 Å
42.87 Å
Translation
2.5 Å
42.87 Å
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
CNS
refinement
PDB_EXTRACT
2
dataextraction
MAR345dtb
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: SWISS-MODEL GENERATED MODEL Resolution: 2.15→50 Å / FOM work R set: 0.812 / Cross valid method: THROUGHOUT / σ(F): 0
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.255
2625
4.5 %
RANDOM
Rwork
0.211
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-
-
obs
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51803
88.2 %
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Solvent computation
Bsol: 39.64 Å2
Displacement parameters
Biso mean: 32.592 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.03 Å2
0 Å2
-5.613 Å2
2-
-
1.557 Å2
0 Å2
3-
-
-
0.472 Å2
Refinement step
Cycle: LAST / Resolution: 2.15→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7568
0
30
522
8120
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
c_bond_d
0.006
X-RAY DIFFRACTION
c_angle_d
1.251
X-RAY DIFFRACTION
c_mcbond_it
1.358
1.5
X-RAY DIFFRACTION
c_scbond_it
2.155
2
X-RAY DIFFRACTION
c_mcangle_it
2.182
2
X-RAY DIFFRACTION
c_scangle_it
3.205
2.5
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 50
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection obs
2.15-2.16
0.344
44
0.311
607
651
2.16-2.18
0.296
34
0.317
697
731
2.18-2.19
0.377
40
0.298
798
838
2.19-2.21
0.305
41
0.285
819
860
2.21-2.23
0.371
40
0.295
875
915
2.23-2.24
0.328
47
0.289
821
868
2.24-2.26
0.345
43
0.287
864
907
2.26-2.28
0.404
35
0.295
880
915
2.28-2.3
0.358
51
0.29
847
898
2.3-2.32
0.3
47
0.26
867
914
2.32-2.34
0.346
48
0.274
882
930
2.34-2.36
0.361
52
0.264
900
952
2.36-2.38
0.334
46
0.269
914
960
2.38-2.4
0.312
49
0.256
911
960
2.4-2.42
0.404
44
0.274
917
961
2.42-2.44
0.292
33
0.264
916
949
2.44-2.47
0.302
51
0.249
900
951
2.47-2.49
0.251
43
0.24
950
993
2.49-2.52
0.299
60
0.24
921
981
2.52-2.55
0.333
48
0.257
927
975
2.55-2.58
0.313
57
0.262
934
991
2.58-2.61
0.303
51
0.249
992
1043
2.61-2.64
0.257
60
0.233
965
1025
2.64-2.67
0.251
41
0.24
1004
1045
2.67-2.71
0.363
69
0.252
967
1036
2.71-2.75
0.337
53
0.25
977
1030
2.75-2.79
0.302
49
0.244
1022
1071
2.79-2.83
0.281
55
0.24
1016
1071
2.83-2.87
0.344
50
0.241
1042
1092
2.87-2.92
0.254
42
0.214
1061
1103
2.92-2.97
0.263
57
0.209
1031
1088
2.97-3.02
0.273
57
0.211
1039
1096
3.02-3.08
0.333
62
0.229
1098
1160
3.08-3.14
0.272
57
0.222
1051
1108
3.14-3.21
0.287
67
0.233
1117
1184
3.21-3.29
0.22
79
0.2
1073
1152
3.29-3.37
0.2
61
0.175
1084
1145
3.37-3.46
0.224
65
0.189
1095
1160
3.46-3.56
0.232
63
0.188
1096
1159
3.56-3.68
0.231
56
0.189
1132
1188
3.68-3.81
0.224
47
0.181
1111
1158
3.81-3.96
0.222
52
0.182
1088
1140
3.96-4.14
0.238
57
0.171
1112
1169
4.14-4.36
0.222
67
0.165
1117
1184
4.36-4.63
0.185
65
0.155
1088
1153
4.63-4.99
0.208
65
0.169
1120
1185
4.99-5.49
0.216
66
0.195
1104
1170
5.49-6.28
0.26
53
0.21
1132
1185
6.28-7.91
0.21
55
0.189
1134
1189
7.91-50
0.187
51
0.181
1163
1214
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
CNS_TOPPAR:protein_rep.param
CNS_TOPPAR:protein.top
X-RAY DIFFRACTION
2
CNS_TOPPAR:dna-rna_rep.param
CNS_TOPPAR:dna-rna.top
X-RAY DIFFRACTION
3
CNS_TOPPAR:water_rep.param
CNS_TOPPAR:water.top
X-RAY DIFFRACTION
4
CNS_TOPPAR:ion.param
CNS_TOPPAR:ion.top
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