Mass: 18.015 Da / Num. of mol.: 493 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT (RESIDUES 18-490) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 18-490) 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
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.39 Å3/Da / Density % sol: 48.55 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.1M magnesium formate, 18.5% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Aug 1, 2008 / Details: Flat mirror (vertical focusing)
Radiation
Monochromator: Single crystal Si(111) bent monochromator (horizontal focusing) Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.91837
1
2
0.97876
1
3
0.97822
1
Reflection
Resolution: 1.5→29.074 Å / Num. obs: 81072 / % possible obs: 95.6 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 16.439 Å2 / Rmerge(I) obs: 0.025 / Net I/σ(I): 17.05
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.5-1.55
0.32
2.2
19096
13253
86.7
1.55-1.62
0.243
3
25723
17507
95.7
1.62-1.69
0.17
4
21837
14887
95.9
1.69-1.78
0.123
5.5
23127
15794
96.4
1.78-1.89
0.086
7.9
22745
15504
96.4
1.89-2.04
0.054
12
23593
16106
96.2
2.04-2.24
0.033
19.3
22139
15145
96.2
2.24-2.56
0.024
26.4
22855
15603
96.4
2.56-3.23
0.016
36.6
23613
16091
97.7
3.23-29.074
0.012
51.5
23314
15895
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
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.5→29.074 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.966 / Occupancy max: 1 / Occupancy min: 0.32 / SU B: 2.624 / SU ML: 0.079 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.013 / ESU R Free: 0.013 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. MG, FMT, AND PG4 MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTION ARE MODELED. 3. ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. MG, FMT, AND PG4 MOLECULES FROM THE CRYSTALLIZATION/CRYO SOLUTION ARE MODELED. 3. THE DATASET IS TWINNED WITH THE OPERATOR "-H-K, K, -L". THE FINAL REFINED TWIN FRACTION IS 0.3235
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.168
4146
5.1 %
THIN SHELLS
Rwork
0.154
-
-
-
obs
0.155
81071
99.25 %
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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: BABINET MODEL WITH MASK
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