Mass: 18.015 Da / Num. of mol.: 171 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
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: 57.24 %
Crystal grow
Temperature: 296 K / Method: vapor diffusion, hanging drop / pH: 8 Details: For crystallization, InvA (356-525) was concentrated to 25mg/ml in a buffer containing 25mM Tris pH 8.0, 200mM NaCl, 2mM DTT. Crystals were grown by vapor diffusion using hanging drops ...Details: For crystallization, InvA (356-525) was concentrated to 25mg/ml in a buffer containing 25mM Tris pH 8.0, 200mM NaCl, 2mM DTT. Crystals were grown by vapor diffusion using hanging drops formed from mixing a 1:1 volume ratio of InvA (356-525) protein with an equilibration buffer consisting of 1.6M Ammonium sulfate, 0.1M MES pH 7.0, 8% Dioxane at 230C. , VAPOR DIFFUSION, HANGING DROP, temperature 296K
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Redundancy: 7.6 % / Av σ(I) over netI: 29.28 / Number: 573512 / Rmerge(I) obs: 0.065 / Χ2: 1.04 / D res high: 1.85 Å / D res low: 50 Å / Num. obs: 75386 / % possible obs: 99.8
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.99
50
98.4
1
0.044
1.004
7.4
3.16
3.99
100
1
0.057
1.002
7.5
2.76
3.16
100
1
0.066
1.033
7.7
2.51
2.76
100
1
0.083
1.009
7.7
2.33
2.51
100
1
0.113
1.048
7.7
2.19
2.33
100
1
0.159
1.02
7.7
2.08
2.19
100
1
0.217
1.082
7.7
1.99
2.08
100
1
0.328
1.053
7.6
1.92
1.99
100
1
0.531
1.048
7.6
1.85
1.92
100
1
0.936
1.093
7.6
Reflection
Resolution: 1.85→50 Å / Num. obs: 75386 / % possible obs: 99.8 % / Redundancy: 7.6 % / Rmerge(I) obs: 0.065 / Χ2: 1.039 / Net I/σ(I): 13.3
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.85-1.92
7.6
0.936
7608
1.093
1
100
1.92-1.99
7.6
0.531
7546
1.048
1
100
1.99-2.08
7.6
0.328
7525
1.053
1
100
2.08-2.19
7.7
0.217
7527
1.082
1
100
2.19-2.33
7.7
0.159
7553
1.02
1
100
2.33-2.51
7.7
0.113
7553
1.048
1
100
2.51-2.76
7.7
0.083
7513
1.009
1
100
2.76-3.16
7.7
0.066
7546
1.033
1
100
3.16-3.99
7.5
0.057
7607
1.002
1
100
3.99-50
7.4
0.044
7408
1.004
1
98.4
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refmac_5.5.0044
refinement
PDB_EXTRACT
3.005
dataextraction
SHELX
phasing
PHENIX
phasing
ARP
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 1.85→19.29 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.941 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 6.802 / SU ML: 0.093 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.139 / ESU R Free: 0.129 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
1863
5 %
RANDOM
Rwork
0.21
-
-
-
obs
0.211
36968
100 %
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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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