Mass: 18.015 Da / Num. of mol.: 421 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.38 Å3/Da / Density % sol: 48.29 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.314M magnesium chloride, 20.4% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.9→29.501 Å / Num. obs: 43418 / % possible obs: 90.8 % / Redundancy: 5.2 % / Biso Wilson estimate: 17.226 Å2 / Rmerge(I) obs: 0.136 / Rsym value: 0.136 / Net I/σ(I): 4.467
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
1.9-1.95
2.9
0.521
1.5
8336
2851
0.521
82.2
1.95-2
2.9
0.454
1.7
8150
2773
0.454
81.4
2-2.06
3
0.35
2.2
7905
2653
0.35
81.2
2.06-2.12
3
0.294
2.6
7806
2607
0.294
81.5
2.12-2.19
3
0.258
2.9
7504
2517
0.258
80.4
2.19-2.27
3
0.219
3.2
7238
2395
0.219
80
2.27-2.36
3.4
0.217
3.4
8778
2601
0.217
89.3
2.36-2.45
3.5
0.191
3.8
9205
2664
0.191
94.3
2.45-2.56
3.4
0.172
4.2
8903
2589
0.172
96.5
2.56-2.69
3.5
0.143
4.8
8808
2548
0.143
98.1
2.69-2.83
3.5
0.122
5.6
8485
2421
0.122
98.7
2.83-3
5.8
0.223
2.7
13447
2317
0.223
99.6
3-3.21
9.4
0.237
2.9
20695
2213
0.237
99.9
3.21-3.47
9.6
0.177
3.9
19837
2071
0.177
99.9
3.47-3.8
9.8
0.125
5.5
18806
1918
0.125
99.9
3.8-4.25
9.5
0.101
6.5
16522
1736
0.101
99.9
4.25-4.91
9.6
0.086
7.8
14828
1547
0.086
99.9
4.91-6.01
9.6
0.095
6.9
12670
1320
0.095
99.9
6.01-8.5
9.8
0.078
8.4
10319
1055
0.078
99.9
8.5-29.501
9
0.051
11.1
5594
622
0.051
97.4
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0053
refinement
PHENIX
refinement
SHELX
phasing
MolProbity
3beta29
modelbuilding
SCALA
3.2.5
datascaling
PDB_EXTRACT
3.006
dataextraction
MOSFLM
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.9→29.501 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.915 / Occupancy max: 1 / Occupancy min: 0.4 / SU B: 11.983 / SU ML: 0.144 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.188 / ESU R Free: 0.167 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. 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. 3. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL (EDO) AND MAGNESIUM IONS MODELED ARE PRESENT IN CRYSTALLIZATION/CRYO CONDITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.248
2222
5.1 %
RANDOM
Rwork
0.205
-
-
-
obs
0.207
43231
90.3 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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