Table 1. Data collection and refinement statistics.
| Data collection | ||||
|---|---|---|---|---|
| Crystal | X1 (Native 1) | X2 (KI) | X3 (K2PtCl4) | X4 (Native 2) |
| Space group | P6222 | P6222 | P6222 | P6122 |
| Cell dimensions [Å] | a= 66.6 c=103.4 | a= 66.4 c=102.6 | a= 66.7 c=104.6 | a= 69.1 c=216.8 |
| Temperature [K] | 100 | 100 | 100 | 100 |
| Radiation source | APS, 19-ID | APS, 19-ID | APS, 19-ID | APS, 19-ID |
| Wavelength [Å] | 0.9791 | 1.5498 | 1.0719 | 0.9793 |
| Resolution [Å]a | 30.00 – 2.00 (2.03 – 2.00) |
50.00 – 1.87 (1.90 – 1.87) |
50.00 – 2.75 (2.80 – 2.75) |
50.00 – 2.30 (2.35 – 2.30) |
| Unique reflections | 9,654 (466) | 10,358 (143) | 3,970 (194) | 14,517 (925) |
| Rmergeb | 0.049 (0.812) | 0.044 (above 1) | 0.043 (above 1) | 0.059 (0.847) |
| <I>/<σI> | 42.4 (3.5) | 49.8 (0.23) | 61.3 (0.85) | 42.0 (3.8) |
| Completeness [%] | 92.2 (100) | 88.5 (25.2) | 99.8 (100) | 99.8 (100) |
| Redundancy | 10.7 (11.0) | 11.4 (2.5) | 19.1 (16.3) | 13.5 (14.2) |
| Phasing (for resolution range 33.31 – 1.99 Å) | ||||
| Phasing power (acentric/centric) |
1.33/1.14 | 0.65/0.69 | ||
| Phasing power (anomalous) |
1.483 | 1.143 | ||
| FOM (acentric/centric) | 0.36/0.38 | |||
| Refinement | ||||
| Resolution [Å] | 20.20 -2.30 | |||
| Reflections work/test set |
13688/725 | |||
| Rfree / Rworkc | 0.215/0.257 | |||
| No. of atoms protein/water |
1967/31 | |||
| Average B factor [Å2] protein/water |
65.3/51.5 | |||
| Rms deviations from ideal | ||||
| bond lengths [Å] | 0.011 | |||
| bond angles [°] | 1.07 | |||
| Ramachandran statistics of φ/ψ angles [%] | ||||
| most favored | 98.5 | |||
| outliers | 0 | |||
| Molprobity score | 1.18 | |||
| Clashscore | 0.77 | |||
a
Values in parentheses correspond to the highest resolution shel .
b
Rmerge = ΣhΣj|Ihj–<Ih>|/ΣhΣjIhj, where Ihj is the intensity of observation j of reflection h.
c
R = Σh|Fo|-|Fc|/Σh|Fo| for all reflections, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is calculated analogously for the test reflections, randomly selected and excluded from the refinement.