Mass: 18.015 Da / Num. of mol.: 209 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...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
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Sample preparation
Crystal
Density Matthews: 2.74 Å3/Da / Density % sol: 55.12 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 20.0000% Glycerol, 0.0400M KH2PO4, 16.0000% PEG-8000, No Buffer pH None, 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
0.97848
1
3
0.97904
1
Reflection
Resolution: 1.3→27.431 Å / Num. obs: 40949 / % possible obs: 99 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 13.652 Å2 / Rmerge F obs: 0.123 / Rmerge(I) obs: 0.062 / Rrim(I) all: 0.078 / Net I/σ(I): 9.59 / Num. measured all: 219462
Reflection shell
Resolution (Å)
Rmerge F obs
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. possible
Num. unique obs
Rrim(I) all
% possible all
1.3-1.35
0.786
0.481
2.1
20629
8475
8321
0.607
98.2
1.35-1.4
0.575
0.368
2.9
20256
7292
7268
0.461
99.7
1.4-1.46
0.451
0.287
3.6
20912
7489
7465
0.358
99.7
1.46-1.54
0.299
0.196
5.1
23058
8234
8200
0.246
99.6
1.54-1.64
0.195
0.139
7
22952
8143
8105
0.173
99.5
1.64-1.76
0.138
0.104
9
21287
7530
7488
0.13
99.4
1.76-1.94
0.091
0.075
12
22999
8113
8053
0.094
99.3
1.94-2.22
0.061
0.06
15.4
22462
7903
7830
0.074
99.1
2.22-2.8
0.046
0.052
18.3
22642
7971
7843
0.065
98.4
2.8-27.431
0.04
0.049
20.6
22265
7914
7739
0.061
97.8
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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
SOLVE
phasing
MolProbity
3beta29
modelbuilding
XSCALE
datascaling
PDB_EXTRACT
3.006
dataextraction
XDS
datareduction
Refinement
Method to determine structure: MAD / Resolution: 1.3→27.431 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.972 / Occupancy max: 1 / Occupancy min: 0.25 / SU B: 1.282 / SU ML: 0.025 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.042 / ESU R Free: 0.04 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. TWO DIFFERENT UNKNOWN LIGANDS (UNL) HAVE BEEN MODELED ADJACENT TO EACH OTHER IN THE PUTATIVE ACTIVE SITE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.162
2061
5 %
RANDOM
Rwork
0.14
38863
-
-
obs
0.141
40924
99.77 %
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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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