SEQUENCE THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...SEQUENCE 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.
Resolution: 2.12→29.24 Å / Num. obs: 34799 / % possible obs: 93.1 % / Biso Wilson estimate: 41.346 Å2 / Rmerge(I) obs: 0.047 / Net I/σ(I): 9.24
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
2.12-2.2
0.282
2.2
6176
4866
69
2.2-2.28
0.259
2.6
6986
5027
83.2
2.28-2.39
0.228
3.4
11215
6509
92.2
2.39-2.51
0.191
4.2
11623
6069
96
2.51-2.67
0.146
5.3
12711
6641
97.5
2.67-2.88
0.106
6.9
12801
6659
97.9
2.88-3.16
0.069
9.7
12010
6317
98.7
3.16-3.62
0.042
14.4
12752
6693
99
3.62
0.032
17.9
12445
6576
99.2
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0005
refinement
XSCALE
datascaling
PDB_EXTRACT
1.701
dataextraction
XDS
datareduction
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.12→29.25 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.912 / SU B: 13.896 / SU ML: 0.194 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.29 / ESU R Free: 0.228 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. RESIDUES 191-192 IN CHAIN A, 189-192 IN CHAIN B, AND 188-192 IN CHAIN C ARE DISORDERED AND NOT INCLUDED IN THE MODEL. 4. RESIDUE GLYCINE OF THE TEV TAG IS MODELED IN CHAIN A. 5. ONE NA AND THREE CL IONS ARE MODELED. 6. SEVERAL ETHYLENE GLYCOL MOLECULES FROM CRYO SOLUTION ARE MODELED. 7. AN UNKNOWN LIGAND, DESIGNATED AS UNL IN THE COORDINATES HAS BEEN MODELED IN THE ACTIVE SITE ON EACH MONOMER. THE POSITION OF THE ACTIVE SITE IS SIMILAR TO THAT IN THE STRUCTURAL HOMOLOG 1YEM.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.274
1752
5 %
RANDOM
Rwork
0.225
-
-
-
obs
0.227
34797
97.73 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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