Mass: 18.015 Da / Num. of mol.: 937 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THE CONSTRUCT (RESIDUES 23-178) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THE CONSTRUCT (RESIDUES 23-178) 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: 2.88 Å3/Da / Density % sol: 57.35 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 4.5 Details: 1.26M (NH4)2SO4, 0.20M NaCl, 0.1M Acetate pH 4.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Feb 18, 2009 / Details: Flat mirror (vertical focusing)
Radiation
Monochromator: Single crystal Si(111) bent monochromator (horizontal focusing) Protocol: SAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97843 Å / Relative weight: 1
Reflection
Resolution: 1.6→42.64 Å / Num. obs: 106820 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 3.7 % / Biso Wilson estimate: 14.762 Å2 / Rmerge F obs: 0.178 / Rrim(I) all: 0.117 / Rsym value: 0.068 / Net I/σ(I): 13.6 / Num. measured all: 396929
Reflection shell
Diffraction-ID: 1
Resolution (Å)
% possible obs (%)
Redundancy (%)
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Rrim(I) all
Rsym value
% possible all
1.6-1.69
100
3.7
2.3
57221
15547
0.751
0.551
99.9
1.69-1.79
100
3.7
3.3
54398
14719
0.52
0.382
99.9
1.79-1.91
100
3.7
5
51099
13788
0.339
0.249
99.9
1.91-2.07
100
3.7
7.8
47928
12877
0.209
0.153
99.9
2.07-2.26
100
3.7
11.9
44219
11855
0.132
0.097
99.9
2.26-2.53
99.9
3.7
15.7
40237
10755
0.097
0.071
99.9
2.53-2.92
100
3.7
21
35604
9483
0.068
0.05
99.9
2.92-3.58
99.9
3.7
32.6
30125
8040
0.04
0.029
99.9
3.58-5.06
99.9
3.7
44.3
23438
6269
0.028
0.021
99.9
5.06-42.64
99.8
3.6
42.6
12670
3487
0.028
0.021
99.8
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Phasing
Phasing
Method: SAD
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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: SAD / Resolution: 1.6→42.64 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.96 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 1.384 / SU ML: 0.048 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.07 / ESU R Free: 0.072 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 0.85 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 3. CL, SO4, EDO AND ACT MODELED IS PRESENT IN CRYTALLIZATION OR CRYO SOLUTION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18
5324
5 %
RANDOM
Rwork
0.152
101496
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-
obs
0.153
106820
99.91 %
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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: MASK
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