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Table 2. Data collection and refinement statistics for mutant forms of PhzF
|
|
H74A/sulfate |
E45Q/DHHA |
|
Data collection |
|
|
|
Wavelength,* Å |
1.007/E-ID14/4 |
0.934/E-ID14/2 |
|
Resolution, Å |
20.0 – 1.3 (1.4 – 1.3)† |
20.0 – 1.9 (2.0 – 1.9)† |
|
Space group |
P3221 |
P21212 |
|
Cell constants, Å |
a = b = 56.1, c = 154.4; α = β = 90, γ = 120 |
a = 93.0, b = 100.4, c = 57.5; α = β = γ = 90 |
|
Average redundancy |
5.0 (3.0)† |
5.5 (5.4)† |
|
I/σ |
15.2 (4.6)† |
12.8 (3.8)† |
|
Completeness, % |
91.7 (69.5)† |
99.6 (98.7)† |
|
Rsym‡ |
5.1 (22.9)† |
10.4 (46.3)† |
Wilson B factor, Å2 |
32 |
23 |
|
Refinement |
|
|
|
Resolution, Å |
20.0 – 1.3 (1.33 – 1.30)† |
20.0 – 1.9 (1.95 – 1.90)† |
|
R§ |
13.3 (18.3)† |
14.2 (18.1)† |
|
Rfree¶ |
16.0 (25.1)† |
18.7 (23.4)† |
|
Rmsd bonds, Å/angles, º |
0.035/2.714 |
0.023/1.747 |
|
B-factor deviation bonds/angles, Å2 Main chain Side chain |
2.7/3.6 5.1/7.4 |
1.1/1.9 3.2/5.1 |
|
Residues in Ramachandran core,║ % |
93 |
91 |
|
Protein atoms Solvent atoms Ligand atoms |
2,209 359 5 |
4,443 432 22 |
|
Average B factor, Å2 |
24 |
17 |
|
PDB ID code |
1XUB |
1XUA |
*Radiation source: European Synchrotron Radiation Facility (Grenoble, France).
†
Values for the highest shell are shown in parentheses.‡
Rsym = ΣΣ I(h)j – <I(h)>/ΣΣ I(h)j where I(h)j is the measured diffraction intensity and the summation includes all observations.§
R is the R factor = (Σ |FO| – Σ |FC|)/Σ |FO|.¶
Rfree is the R factor calculated by using 5% of the data that were excluded from the refinement.║
Ramachandran core refers to the most favored regions in the φ/ψ-Ramachandran plot.