Type: APS-1/SBC-1 / Detector: CCD / Date: Mar 1, 1996 Details: THE APS-1/SBC-1 AND THE SBC-2 WERE TWO DIFFERENT DETECTORS WITH THE SBC-2 BEING A NEWER VERSION
Radiation
Monochromator: SAGITALLY FOCUSED SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.2→30 Å / Num. obs: 15749 / % possible obs: 96.4 % / Rmerge(I) obs: 0.096 / Net I/σ(I): 6.7
Reflection shell
Resolution (Å)
Rmerge(I) obs
Diffraction-ID
% possible all
2.2-2.24
0.574
1
90.4
2.24-2.28
0.541
1
94.2
2.28-2.32
0.506
1
97.7
2.32-2.37
0.487
1
97.2
2.37-2.42
0.439
1
100
2.42-2.48
0.398
1
97.2
2.48-2.54
0.324
1
99.7
2.54-2.61
0.274
1
97.4
2.61-2.68
0.237
1
98.4
2.68-2.77
0.205
1
98.4
2.77-2.87
0.184
1
96.7
2.87-2.99
0.155
1
97.1
2.99-3.12
0.131
1
97.4
3.12-3.29
0.091
1
97
3.29-3.49
0.074
1
96.3
3.49-3.76
0.06
1
95.4
3.76-4.14
0.048
1
95.9
4.14-4.73
0.045
1
93.8
4.73-5.96
0.042
1
95.2
5.96-30
0.038
1
92.5
-
Processing
Software
Name
Version
Classification
NB
SCALEPACK
datascaling
PHENIX
1.7_650
refinement
PDB_EXTRACT
3.11
dataextraction
HKL-2000
datacollection
DENZO
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→28.635 Å / Occupancy max: 1 / Occupancy min: 0.83 / SU ML: 0.32 / σ(F): 1.93 / Phase error: 20.81 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2065
791
5.02 %
Rwork
0.1659
-
-
obs
0.168
15747
96.49 %
Solvent computation
Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 53.201 Å2 / ksol: 0.399 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-4.788 Å2
0 Å2
0 Å2
2-
-
-4.788 Å2
-0 Å2
3-
-
-
9.5761 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→28.635 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1627
0
54
195
1876
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
1749
X-RAY DIFFRACTION
f_angle_d
0.852
2365
X-RAY DIFFRACTION
f_dihedral_angle_d
13.142
624
X-RAY DIFFRACTION
f_chiral_restr
0.067
237
X-RAY DIFFRACTION
f_plane_restr
0.004
301
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2001-2.3379
0.277
134
0.2337
2397
X-RAY DIFFRACTION
95
2.3379-2.5183
0.2606
149
0.2059
2515
X-RAY DIFFRACTION
99
2.5183-2.7716
0.2491
134
0.1715
2526
X-RAY DIFFRACTION
98
2.7716-3.1722
0.2091
120
0.1516
2520
X-RAY DIFFRACTION
97
3.1722-3.9949
0.1707
127
0.1361
2491
X-RAY DIFFRACTION
96
3.9949-28.637
0.1856
127
0.1696
2507
X-RAY DIFFRACTION
94
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
1.8465
-0.8755
-0.6408
1.8105
0.9522
1.7027
0.0658
-0.0781
0.3516
0.1562
0.1428
-0.4229
0.1976
0.034
-0.1693
0.239
-0.0084
-0.0102
0.2883
-0.0794
0.2015
31.6295
67.0841
-1.3423
2
1.7429
-1.5461
-0.4713
1.7344
0.6352
1.8009
-0.5162
-0.4883
0.5694
0.3864
0.5924
-0.7274
0.1583
0.4152
-0.1529
0.2364
0.0353
-0.0586
0.2656
-0.0288
0.386
26.4702
77.2763
6.3797
3
2.5684
-1.3994
-0.8426
1.3327
0.8511
0.5746
-0.2926
-0.8413
-0.3595
0.5391
0.3539
-0.2576
-0.2604
0.2
0.0423
0.2918
0.1027
0.0493
0.2642
0.0346
0.2666
17.6179
73.9906
13.9153
4
3.0395
0.1922
-0.5172
1.453
-0.9376
1.4253
-0.2112
-0.3655
-0.6564
0.71
0.0514
0.0771
0.478
-0.0552
0.2867
0.3624
0.0547
0.1059
0.2382
0.0693
0.3449
8.0964
70.6435
12.0385
5
3.4797
0.7401
-1.3217
5.6417
-1.5923
2.944
0.0955
-0.7975
-1.1385
0.4925
0.3168
0.2353
0.3086
0.1028
0.0645
0.3006
0.081
0.0183
0.3034
0.1218
0.382
16.5262
70.1557
13.7509
6
2.9006
-0.2934
-1.4816
2.3604
-0.1514
0.7603
0.0959
-0.7998
-0.0603
0.061
-0.1622
-0.1253
-0.1163
0.1918
0.0368
0.2576
-0.0012
0.0203
0.3355
-0.0065
0.1684
8.5804
85.8215
10.8942
7
2.6314
-0.5054
1.9251
3.1
0.6454
2.821
-0.1379
-0.4453
-0.3086
0.1558
-0.1585
0.5401
0.0905
-0.5819
0.159
0.231
0.036
0.0631
0.2201
-0.0187
0.2147
-3.466
86.5233
3.8875
8
4.8896
-1.0006
1.2271
0.4999
-0.2575
0.6145
0.1507
-0.3325
-0.6783
0.2498
0.0256
0.2486
0.1314
-0.1077
-0.1065
0.2347
0.0108
0.0159
0.1718
0.0244
0.2794
5.0503
76.962
4.3016
9
0.4561
-0.1505
-0.1936
2.7394
0.0962
1.2199
0.0007
0.0256
-0.0852
0.0326
-0.0536
-0.4453
-0.1745
0.1539
-0.007
0.2235
0.0125
0.0002
0.2244
-0.0379
0.2559
20.6835
80.2126
0.7139
10
0.8752
0.551
0.6561
0.9729
-0.3005
2.7931
-0.002
0.5232
-0.6828
0.2164
0.1214
-0.1302
-0.1612
0.2176
-0.3051
0.2202
0.0359
0.0254
0.2866
-0.1205
0.2789
15.9123
77.0148
-4.8115
11
0.3359
-0.7441
0.0287
1.9802
0.4514
1.268
0.266
0.4316
-1.2465
-0.2736
0.0604
0.597
0.3402
-0.2241
0.1379
0.2869
-0.0153
-0.0679
0.2317
-0.1371
0.4723
0.5996
73.2552
-7.0505
12
2.1997
-0.9493
0.5566
1.4688
0.6771
1.1579
0.0079
0.0603
0.0229
-0.1295
-0.06
0.1075
-0.1436
-0.0037
0.062
0.2279
0.0175
-0.0308
0.1705
-0.0026
0.1472
1.5774
89.239
-3.7244
13
1.5258
-0.0615
0.1653
2.5014
-0.4435
0.1185
-0.0502
0.1898
-0.2162
-0.5078
-0.0625
0.2091
-0.4314
0.4457
-0.0335
0.2921
0.0073
-0.0115
0.299
-0.022
0.1233
11.2105
78.9208
-7.8073
14
2.5855
-1.3198
0.4244
0.8495
0.3017
0.5712
-0.0258
-0.0793
-1.634
0.0112
0.0666
0.2188
0.135
-0.117
0.1907
0.236
-0.0066
-0.0248
0.128
-0.0954
0.5211
9.9047
65.5788
-3.4599
15
1.7344
-1.051
0.0669
1.2175
-0.1493
3.3726
0.1399
-0.1827
-0.6616
-0.295
0.3869
0.5319
0.3942
0.4302
0.5873
0.2909
0.0962
-0.0335
0.2482
-0.0289
0.5023
18.1523
63.974
-2.0245
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
chain 'A' and (resseq28:33)
2
X-RAY DIFFRACTION
2
chain 'A' and (resseq34:43)
3
X-RAY DIFFRACTION
3
chain 'A' and (resseq44:54)
4
X-RAY DIFFRACTION
4
chain 'A' and (resseq55:60)
5
X-RAY DIFFRACTION
5
chain 'A' and (resseq61:68)
6
X-RAY DIFFRACTION
6
chain 'A' and (resseq76:85)
7
X-RAY DIFFRACTION
7
chain 'A' and (resseq86:93)
8
X-RAY DIFFRACTION
8
chain 'A' and (resseq94:109)
9
X-RAY DIFFRACTION
9
chain 'A' and (resseq110:126)
10
X-RAY DIFFRACTION
10
chain 'A' and (resseq127:135)
11
X-RAY DIFFRACTION
11
chain 'A' and (resseq136:145)
12
X-RAY DIFFRACTION
12
chain 'A' and (resseq146:191)
13
X-RAY DIFFRACTION
13
chain 'A' and (resseq192:201)
14
X-RAY DIFFRACTION
14
chain 'A' and (resseq202:215)
15
X-RAY DIFFRACTION
15
chain 'A' and (resseq216:233)
+
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