Mass: 18.015 Da / Num. of mol.: 410 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT (RESIDUES 19-431) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUES 19-431) 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: 2.24 Å3/Da / Density % sol: 44.97 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 1.00M lithium chloride, 14.00% polyethylene glycol 6000, 0.1M MES pH 6.5, NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.74→29.533 Å / Num. all: 44640 / Num. obs: 44640 / % possible obs: 98.6 % / Redundancy: 3.4 % / Biso Wilson estimate: 15.257 Å2 / Rsym value: 0.109 / Net I/σ(I): 8.4
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
1.74-1.79
2.7
0.613
1.2
7896
2920
0.613
88.5
1.79-1.83
3.2
0.518
1.5
9696
3068
0.518
95.6
1.83-1.89
3.5
0.445
1.7
10930
3092
0.445
99.2
1.89-1.95
3.5
0.418
1.8
10773
3035
0.418
99.7
1.95-2.01
3.6
0.253
3
10529
2949
0.253
99.7
2.01-2.08
3.6
0.214
3.5
10268
2868
0.214
100
2.08-2.16
3.6
0.177
4.3
9817
2729
0.177
99.8
2.16-2.25
3.5
0.203
3.5
9485
2676
0.203
100
2.25-2.35
3.6
0.179
3.9
9103
2557
0.179
99.9
2.35-2.46
3.6
0.127
5.8
8810
2471
0.127
100
2.46-2.59
3.6
0.11
6.7
8295
2323
0.11
100
2.59-2.75
3.5
0.092
7.8
7839
2216
0.092
100
2.75-2.94
3.5
0.072
9.6
7359
2085
0.072
100
2.94-3.18
3.5
0.06
11.5
6947
1976
0.06
100
3.18-3.48
3.5
0.052
12.8
6204
1781
0.052
99.8
3.48-3.89
3.4
0.057
11.4
5554
1646
0.057
100
3.89-4.49
3.3
0.047
13.6
4822
1458
0.047
99.8
4.49-5.5
3.2
0.041
14.8
4015
1244
0.041
99.6
5.5-7.78
3.5
0.043
15.6
3442
986
0.043
99.4
7.78-29.533
3.3
0.041
14.6
1850
560
0.041
95.9
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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
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
Refinement
Method to determine structure: MAD / Resolution: 1.74→29.533 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.94 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 4.282 / SU ML: 0.069 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.114 / ESU R Free: 0.11 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 SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4.WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. CHLORIDE (CL), AND 1,2-ETHANEDIOL (EDO) FROM THE CRYSTALLIZATION/CRYO CONDITIONS HAVE BEEN MODELED INTO THE STRUCTURE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2047
2241
5.1 %
RANDOM
Rwork
0.1685
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-
-
obs
0.1703
44331
97.87 %
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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: BABINET MODEL WITH MASK
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