Mass: 18.015 Da / Num. of mol.: 287 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS 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
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.47 Å3/Da / Density % sol: 50.13 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.1860M magnesium acetate, 13.6000% polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Feb 19, 2009 / 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
0.97837
1
Reflection
Resolution: 2→68.359 Å / Num. obs: 33910 / % possible obs: 99.8 % / Redundancy: 5.2 % / Biso Wilson estimate: 22.833 Å2 / Rmerge(I) obs: 0.105 / Rsym value: 0.105 / Net I/σ(I): 5.925
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
2-2.11
3.7
0.451
1.4
17827
4824
0.451
98.8
2.11-2.24
5.4
0.366
2
24747
4615
0.366
100
2.24-2.39
5.6
0.297
2.4
24461
4399
0.297
100
2.39-2.58
5.6
0.219
3.3
22504
4041
0.219
100
2.58-2.83
5.6
0.174
4.1
20930
3767
0.174
100
2.83-3.16
5.5
0.117
6
18918
3409
0.117
100
3.16-3.65
5.5
0.074
8.7
16623
3016
0.074
100
3.65-4.47
5.5
0.063
9.8
14123
2577
0.063
100
4.47-6.32
5.4
0.05
12.7
11064
2061
0.05
100
6.32-68.36
5
0.041
14
5995
1201
0.041
99.7
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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
SOLVE
phasing
MolProbity
3beta29
modelbuilding
SCALA
3.2.25
datascaling
PDB_EXTRACT
3.006
dataextraction
MOSFLM
datareduction
Refinement
Method to determine structure: MAD / Resolution: 2→68.359 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.944 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 7.948 / SU ML: 0.104 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.162 / ESU R Free: 0.143 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 3. 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. 4. ACETATE ION (ACT), MG ION, AND 2-METHYL-2,4-PENTANEDIOL (MPD) MOLECULE FROM THE CRYSTALLIZATION/CRYOPROTECTION SOLUTIONS ARE MODELED. 5. ONE FLAVIN MONONUCLEOTIDE (FMN) MOLECULE IS MODELED IN EACH CHAIN BASED ON THE DENSITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.208
1715
5.1 %
RANDOM
Rwork
0.174
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-
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obs
0.176
33851
99.72 %
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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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