Mass: 18.015 Da / Num. of mol.: 158 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THIS CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 29-247 OF THE TARGET SEQUENCE.
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Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.43 Å3/Da / Density % sol: 64.15 %
Resolution: 1.95→62.656 Å / Num. all: 23708 / Num. obs: 23708 / % possible obs: 100 % / Redundancy: 4.7 % / Rsym value: 0.1 / Net I/σ(I): 7.4
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.95-2
4.7
0.82
0.9
8184
1740
0.82
100
2-2.06
4.7
0.655
1.1
8077
1716
0.655
100
2.06-2.12
4.7
0.552
1.3
7799
1644
0.552
100
2.12-2.18
4.7
0.409
1.8
7530
1595
0.409
100
2.18-2.25
4.7
0.307
2.4
7436
1579
0.307
100
2.25-2.33
4.8
0.267
2.8
7181
1510
0.267
100
2.33-2.42
4.7
0.248
3
6934
1464
0.248
100
2.42-2.52
4.8
0.23
3.3
6578
1384
0.23
100
2.52-2.63
4.8
0.206
3.7
6382
1341
0.206
100
2.63-2.76
4.8
0.173
4.3
6109
1286
0.173
100
2.76-2.91
4.8
0.126
5.9
5876
1233
0.126
100
2.91-3.08
4.8
0.111
6.6
5498
1152
0.111
100
3.08-3.3
4.8
0.091
6.9
5269
1107
0.091
100
3.3-3.56
4.8
0.082
7.4
4790
1003
0.082
100
3.56-3.9
4.8
0.063
8.4
4426
928
0.063
100
3.9-4.36
4.8
0.051
11.2
4105
860
0.051
100
4.36-5.04
4.7
0.041
11.8
3570
756
0.041
100
5.04-6.17
4.7
0.047
13
2958
625
0.047
100
6.17-8.72
4.7
0.058
10.1
2354
503
0.058
100
8.72-62.656
4.5
0.062
8.3
1260
282
0.062
99.8
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
PDB_EXTRACT
3.1
dataextraction
SOLVE
phasing
SCALA
3.3.20
datascaling
PHENIX
1.8.2
refinement
MOSFLM
datareduction
Refinement
Method to determine structure: MAD / Resolution: 1.95→62.656 Å / Occupancy max: 1 / Occupancy min: 0.37 / SU ML: 0.18 / σ(F): 1.42 / Phase error: 19.75 / Stereochemistry target values: MLHL Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 6. CALCIUM (CA) AND ACETATE (ACT) IONS FROM THE CRYSTALLIZATION SOLUTION ARE MODELED.
Rfactor
Num. reflection
% reflection
Rfree
0.2064
1216
5.15 %
Rwork
0.1647
-
-
obs
0.1668
23634
99.88 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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