Mass: 18.015 Da / Num. of mol.: 595 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT (21-605) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS ...THE CONSTRUCT (21-605) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY 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: 2.35 Å3/Da / Density % sol: 47.58 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 24.0% polyethylene glycol 3350, 0.11M potassium chloride
Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97923 Å / Relative weight: 1
Reflection
Resolution: 1.59→28.599 Å / Num. obs: 81860 / % possible obs: 97.5 % / Observed criterion σ(I): -3 / Redundancy: 3.2 % / Biso Wilson estimate: 21.531 Å2 / Rmerge F obs: 0.999 / Rmerge(I) obs: 0.043 / Rrim(I) all: 0.052 / Net I/σ(I): 14.68 / Num. measured all: 514757
Reflection shell
Resolution (Å)
Highest resolution (Å)
Rmerge F obs
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. possible
Num. unique obs
Rrim(I) all
Diffraction-ID
% possible all
1.59-1.65
0.769
0.576
2
54189
17399
16765
0.691
1
96.4
1.65-1.71
0.855
0.418
2.7
46827
14977
14498
0.501
96.8
1.71-1.79
0.921
0.301
3.7
53303
16960
16484
0.361
97.2
1.79-1.88
0.965
0.193
5.7
50041
15815
15447
0.231
97.7
1.88-2
0.984
0.127
8.4
53243
16876
16478
0.152
97.6
2-2.16
0.992
0.082
12.5
53973
17091
16752
0.098
98
2.16-2.37
0.996
0.057
17.2
50125
16027
15734
0.068
98.2
2.37-2.72
0.997
0.042
22.7
52429
16885
16609
0.051
98.4
2.72-3.42
0.998
0.03
31
50193
16389
16027
0.036
97.8
3.42
0.999
0.023
40.2
50434
16608
16058
0.027
96.7
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
PDB_EXTRACT
3.1
dataextraction
SHELX
phasing
SHARP
phasing
XSCALE
November3, 2014BUILT=20141118
datascaling
REFMAC
5.8.0103
refinement
SHELXD
phasing
XDS
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.59→28.599 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.967 / Occupancy max: 1 / Occupancy min: 0.15 / SU B: 3.623 / SU ML: 0.061 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.077 / ESU R Free: 0.075 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. 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 ...Details: 1. 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. 2. THE SAD PHASES WERE USED AS RESTRAINTS DURING REFINEMENT. CONDITIONS. 3. EDO MODELED ARE PRESENT IN CRYO CONDITION. 4. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1752
4082
5 %
RANDOM
Rwork
0.1515
77756
-
-
obs
0.1526
81838
97.65 %
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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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