Mass: 18.015 Da / Num. of mol.: 1212 / Source method: isolated from a natural source / Formula: H2O
Sequence details
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.
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Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.02 Å3/Da / Density % sol: 39.19 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 5.8 Details: 0.2000M MgCl2, 20.0000% PEG-3350, No Buffer pH 5.8, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 1.75→29.386 Å / Num. obs: 117679 / % possible obs: 98.1 % / Redundancy: 4.3 % / Biso Wilson estimate: 16.07 Å2 / Rmerge(I) obs: 0.115 / Rrim(I) all: 0.128 / Rsym value: 0.115 / Net I/av σ(I): 4.888 / Net I/σ(I): 9.4 / Num. measured all: 506838
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rrim(I) all
Rsym value
Net I/σ(I) obs
% possible all
1.75-1.8
2.7
0.596
1.2
19819
7290
0.707
0.596
1.7
83.4
1.8-1.84
3.5
0.508
1.4
28872
8340
0.595
0.508
2.4
97.6
1.84-1.9
3.6
0.416
1.8
29460
8223
0.485
0.416
3
98.9
1.9-1.96
3.6
0.342
2.2
28873
8007
0.399
0.342
3.6
99
1.96-2.02
3.6
0.263
2.8
28536
7830
0.307
0.263
4.6
99.3
2.02-2.09
3.6
0.234
3
27589
7563
0.273
0.234
5.2
99.5
2.09-2.17
3.7
0.185
4
26706
7295
0.215
0.185
6.4
99.6
2.17-2.26
3.6
0.167
3.4
25626
7029
0.195
0.167
7.3
99.7
2.26-2.36
3.6
0.148
4.8
24636
6784
0.172
0.148
8.3
99.8
2.36-2.47
3.6
0.133
5.2
23489
6501
0.155
0.133
9.3
99.8
2.47-2.61
3.6
0.115
6.1
22442
6184
0.134
0.115
10.2
99.8
2.61-2.77
3.7
0.094
7.4
21496
5870
0.109
0.094
11.7
99.8
2.77-2.96
3.7
0.085
8
20437
5493
0.099
0.085
13.4
99.7
2.96-3.2
7
0.149
4.4
35905
5144
0.161
0.149
15.8
99.8
3.2-3.5
7.2
0.12
5.5
34391
4783
0.13
0.12
18.4
99.7
3.5-3.91
7.2
0.094
6.9
30982
4300
0.102
0.094
21.6
99.7
3.91-4.52
7.1
0.08
7.4
26850
3808
0.086
0.08
24.4
99.5
4.52-5.53
7
0.071
8.9
22874
3252
0.077
0.071
25.3
99
5.53-7.83
7.1
0.078
8.1
18054
2551
0.084
0.078
23.4
98.7
7.83-29.39
6.8
0.052
10.3
9801
1432
0.056
0.052
25.3
95.6
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Phasing
Phasing
Method: MAD
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
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: 1.75→29.386 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.943 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 4.471 / SU ML: 0.074 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.12 / ESU R Free: 0.111 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: (1). HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.(2). ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY (3). CHLORIDE ANIONS FROM THE CRYSTALLIZATION SOLUTION AND AN ETHYLENE GLYCOL USED AS ...Details: (1). HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.(2). ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY (3). CHLORIDE ANIONS FROM THE CRYSTALLIZATION SOLUTION AND AN ETHYLENE GLYCOL USED AS A CRYOPROTECTANT WERE MODELED INTO THE STRUCTURE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.195
5897
5 %
RANDOM
Rwork
0.162
111709
-
-
obs
0.164
117606
97.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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