Table 2.
Crystallographic statistics for ATIC (PDB code: 7MGQ)
| Diffraction data statistics | ATIC |
|---|---|
| Space group | P 1 21 1 |
| Unit cell parameters a, b, c (Å); α, β, γ (°) | 91.841, 115.867, 111.823; 90, 96.183, 90 |
| Molecules per asymmetric unit | 1 |
| Resolution range (Å) | 48.92–2.67 (2.77–2.67) |
| Unique reflections | 65,095 (6258) |
| Completeness (%) | 98.75 (95.05) |
| Multiplicity | 2.0 (2.0) |
| Average I/σ(I) | 12.05 (2.06) |
| Rmergea | 0.02776 (0.2134) |
| Rmeasb | 0.03926 (0.3018) |
| CC1/2c | 0.999 |
| Refinement statistics | |
| Resolution (Å) | 2.67 |
| Reflections used in refinement | 65,083 (6258) |
| Reflections used for R-free | 1999 (192) |
| Rworkd (%) | 20.78 |
| Rfree (%) | 23.54 |
| No. of amino acids | 605 |
| No. of water molecules | 74 |
| Overall B-factor (Å2) | 69.40 |
| RMSDs from ideal valuese | |
| Bonds (Å) | 0.006 |
| Angles (º) | 1.11 |
| Ramachandran plot | |
| Favoured (%) | 97.35 |
| Disallowed (%) | 2.61 |
NB: Values within parentheses indicate the highest resolution bin.
a
Rmerge = Σhkl(Σi(|Ihkl,I − <Ihkl>|))/Σhkl,i <Ihkl>, where Ihkl,i is the intensity of an individual measurement of the reflection with Miller indices h, k, and l, and <Ihkl> is the mean intensity of that reflection. Calculated for I > −3σ(I).
b
Rmeas = Σhkl{N(hkl)/[N(hkl)-1]} 1/2 Σi|Ii(hkl) - <I(hkl)>|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity of the ith measurement of an equivalent reflection with indices hkl.
c
Calculated with the program Aimless.
d
Rwork= Σhkl(||Fobshkl| − |Fcalchkl||)/|Fobshkl|, where |Fobshkl| and |Fcalchkl| represent the observed and calculated structure factor amplitudes.
e
As calculated by MolProbity.