Table 1 Data collection and refinement statistics
From: Structural snapshot of a bacterial phytochrome in its functional intermediate state
Agp2-PCMa | Agp2-PAiRFP2a | Agp2-PAiRFP2a | |
|---|---|---|---|
Pfr state | Pfr state | Meta-F state | |
(PDB entry 6G1Y) | (PDB entry 6G1Z) | (PDB entry 6G20) | |
Data collection | |||
Beamline | ESRF, ID30A-361 | BESSY II (BL14.1)40 | ESRF, ID23-162 |
Wavelength | λ = 0.9677 Å | λ = 0.9184 Å | λ = 0.9724 Å |
Space group | P212121 | P6322 | P6322 |
Cell dimensions | |||
a, b, c (Å) | 74.52, 93.36, 174.42 | 182.38, 182.38, 179.88 | 183.11, 183.11, 179.65 |
α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
Resolution (Å) | 45.09–2.50 (2.59–2.50)b | 47.73–2.03 (2.14–2.03)b | 47.79–2.16 (2.28–2.16)b |
Rmerge | 0.187 (0.931) | 0.143 (1.495) | 0.138 (1.824) |
Rpim | 0.132 (0.661) | 0.040 (0.417) | 0.031 (0.409) |
I/σ(I) | 8.6 (1.9) | 15.4 (1.9) | 18.3 (1.9) |
CC1/2 | 0.989 (0.622) | 0.999 (0.592) | 0.999 (0.672) |
Completeness (%) | 99.9 (99.9) | 100.0 (100.0) | 100.0 (100.0) |
Redundancy | 5.4 (5.6) | 13.3 (13.6) | 20.1 (20.8) |
Refinement | |||
Resolution (Å) | 45.09–2.50 | 47.73–2.03 | 47.79–2.16 |
No. of reflections | 40755 | 107549 | 90118 |
Rwork/Rfree (%) | 20.1/24.1 | 18.0/21.3 | 20.9/23.2 |
No. of atoms | |||
Protein | 7745 | 7750 | 7682 |
Ligand/ion | 86 | 244 | 262 |
Water | 202 | 853 | 311 |
B-factors | |||
Protein | 37.00 | 32.70 | 51.30 |
Ligand/ion | 25.13 | 45.35 | 68.42 |
Water | 32.50 | 41.20 | 49.90 |
R.m.s. deviations | |||
Bond lengths (Å) | 0.009 | 0.013 | 0.011 |
Bond angles (°) | 1.33 | 1.54 | 1.47 |
Ramachandran plotc | |||
Favoured (%) | 98.6 | 99.0 | 99.0 |
Allowed (%) | 1.4 | 1.0 | 1.0 |
Outlier (%) | 0.0 | 0.0 | 0.0 |
