Table 2 Crystallographic statistics.
Data set | CI2 WT | CI2 I57V | CI2 L49I | CI2 L49I,I57V |
|---|---|---|---|---|
PDB code | 7A1H | 7A3M | 7AOK | 7AON |
Data collection | ||||
Beamline | N.A. | DESY, B13 | DESY, B13 | DESY, B13 |
Wavelength (Å) | 1.5406 | 0.97625 | 0.97625 | 0.97625 |
Temperature (K) | 150 | 100 | 100 | 100 |
Space group | P622 | P622 | P622 | P622 |
a, b, c (Å) | 68.27, 68.27, 52.60 | 68.44, 68.44, 52.10 | 68.47, 68.47, 52.94 | 68.39, 68.39, 52.66 |
α‚β‚γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
Protein molecules in asymmetric unit | 1 | 1 | 1 | 1 |
Resolution range (Å) | 15.0–1.90 | 59.3–1.01 | 59.3–1.87 | 59.2–1.26 |
Number of reflections collected | 52781 | 968735 | 183674 | 571649 |
Number of unique reflections | 6063 | 29927 | 5666 | 15866 |
Multiplicity | 8.7 (5.2) | 32.4 (5.9) | 32.3 (36.4) | 36.0 (34.1) |
Completeness (%) | 99.7 (99.7) | 95.4 (60.7) | 88.0 (100.0) | 94.7 (63.4) |
Rpim | 0.033 (0.332) | 0.015 (0.506) | 0.019 (0.325) | 0.016 (0.462) |
CC1/2 | 0.999 (0.565) | 0.9995 (0.4978) | 0.998 (0.867) | 0.9995 (0.7034) |
〈I/σ(I)〉 | 10.4 (1.7) | 22.9 (1.2) | 22.4 (2.5) | 22.6 (1.5) |
Refinement statistics | ||||
Rwork/Rfree (%) | 20.5/25.2 | 14.9/18.1 | 22.0/24.6 | 16.2/21.9 |
Number of atoms | 551 | 625 | 538 | 598 |
Water molecules | 28 | 98 | 18 | 60 |
〈B〉 (Å2) | 23.4 | 14.9 | 37.2 | 24.2 |
Minimal estimated coordinate errors (Å) | 0.123 | 0.003 | 0.015 | 0.005 |
RMS deviations from ideal geometry | ||||
Bond lengths (Å) | 0.020 | 0.031 | 0.020 | 0.030 |
Bond angles (°) | 2.078 | 2.516 | 2.065 | 3.143 |
Chiral volume (Å3) | 0.111 | 0.140 | 0.109 | 0.192 |
Ramachandran plot | ||||
Preferred regions (%) | 98.4 | 98.3 | 96.8 | 96.7 |
Allowed regions (%) | 1.6 | 1.7 | 3.2 | 3.3 |
Outliers (%) | 0 | 0 | 0 | 0 |
