- PDB-4nay: Crystal Structure of FosB from Staphylococcus aureus with Zn and ... -
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Open data
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Basic information
Entry
Database: PDB / ID: 4nay
Title
Crystal Structure of FosB from Staphylococcus aureus with Zn and Sulfate at 1.42 Angstrom Resolution - SAD Phasing
Components
Metallothiol transferase FosB
Keywords
TRANSFERASE / Bacillithiol-S-transferase
Function / homology
Function and homology information
Transferases; Transferring alkyl or aryl groups, other than methyl groups / transferase activity, transferring alkyl or aryl (other than methyl) groups / response to antibiotic / magnesium ion binding / cytoplasm Similarity search - Function
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.2823 Å / Relative weight: 1
Reflection
Resolution: 1.42→50 Å / Num. obs: 27859 / % possible obs: 99.9 % / Redundancy: 7.1 % / Rmerge(I) obs: 0.052 / Χ2: 1.73 / Net I/σ(I): 50.83
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.42-1.44
6
0.402
1367
0.739
1
100
1.44-1.47
6.3
0.378
1407
0.797
1
100
1.47-1.5
6.8
0.327
1377
0.825
1
100
1.5-1.53
7
0.288
1392
0.871
1
100
1.53-1.56
7.1
0.253
1388
0.955
1
100
1.56-1.6
7.2
0.202
1385
0.984
1
100
1.6-1.64
7.3
0.172
1389
1.078
1
100
1.64-1.68
7.2
0.152
1386
1.163
1
100
1.68-1.73
7.2
0.132
1391
1.304
1
100
1.73-1.79
7.3
0.12
1397
1.53
1
100
1.79-1.85
7.3
0.097
1398
1.551
1
100
1.85-1.93
7.4
0.079
1393
1.724
1
100
1.93-2.01
7.4
0.07
1389
1.959
1
100
2.01-2.12
7.4
0.064
1374
2.181
1
100
2.12-2.25
7.3
0.062
1408
2.668
1
100
2.25-2.43
7.4
0.058
1390
2.778
1
100
2.43-2.67
7.4
0.051
1396
2.786
1
100
2.67-3.06
7.4
0.044
1402
2.81
1
100
3.06-3.85
7.3
0.036
1408
2.636
1
100
3.85-50
6.9
0.033
1422
2.679
1
98.7
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Phasing
Phasing
Method: SAD
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Processing
Software
Name
Version
Classification
NB
SCALEPACK
datascaling
SHELX
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
HKL-2000
datacollection
HKL-2000
datareduction
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.42→40.56 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.966 / WRfactor Rfree: 0.1756 / WRfactor Rwork: 0.1355 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.9231 / SU B: 1.513 / SU ML: 0.027 / SU R Cruickshank DPI: 0.0534 / SU Rfree: 0.0521 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.053 / ESU R Free: 0.052 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES: REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1664
1397
5 %
RANDOM
Rwork
0.1295
-
-
-
obs
0.1314
27859
99.22 %
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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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