Table 1.
Data collection, crystallographic refinement and model statistics
| Native 1 | Native 2 | Inflection | Peak | Remote | |
|---|---|---|---|---|---|
| Protein | hTF-Gly | hTF-NG | hTF-NG | hTF-NG | hTF-NG |
| Cell parameters | |||||
| space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| a, b, c (Å) | 88.32 | 88.99 | 88.49 | 88.28 | 88.47 |
| 103.26 | 102.16 | 103.35 | 103.39 | 103.55 | |
| 200.36 | 197.04 | 199.17 | 198.94 | 198.384 | |
| Data collection statistics | |||||
| location | APS | Chess A1 | BNL | BNL | BNL |
| 22ID | BNL X26 | X25 | X26C | X26C | |
| wavelength (Å) | 1.0000 | 0.935 | 0.9794 | 0.9790 | 0.9641 |
| 1.100 | |||||
| resolution range (Å) | 30 – 2.7 | 50 – 2.7 | 50 – 2.9 | 25 – 3.2 | 50 – 3.3 |
| unique reflections | 49,871 | 47,968 | 37,498 | 31,124 | 28,343 |
| completeness (%) | 96.7 (90.5) | 95.9 (83.6) | 99.9 (98.9) | 99.4 (93.8) | 100 (99.9) |
| redundancy | 6.6 (6.5) | 6.0 (4.5) | 6.0 (5.3) | 7.1 (6.5) | 7.3 (7.5) |
| Rmerge (%)a | 6.8 | 7.1 | 8.2 | 11.6 | 12.7 |
| I/σ | 22.8 (2.0) | 41.0 (5.3) | 12.6 (0.9) | 23.6 (3.4) | 22.8 (4.0) |
| detector | Mar300 | Q210 | Q315 | Q4 | Q4 |
| Q4 | |||||
| integration software | HKL2000 | HKL v1.98.2 | HKL2000 | HKL2000 | HKL2000 |
| Molecular replacement | 1A8E (N-lobe) | ||||
| search models | 1H76 (C-lobe) | ||||
| MAD phases | |||||
| Figure of Merit (FOM) | 100 – 2.9 Å | ||||
| acentrics | 0.41 | ||||
| centrics | 0.38 | ||||
| density-mod. mean FOM | 0.80 | ||||
| Model statistics | |||||
| Resolution (Å) | 15 – 2.7 | 15 – 2.7 | |||
| Rworkb | 23.2 | 27.3 | |||
| Rfreec | 29.3 | 32.3 | |||
| Refined model | |||||
| # amino acid residues | 1352 | 1352 | |||
| # citrate molecules | 7 | 4 | |||
| # glycerol molecules | 4 | 2 | |||
| # Atoms, non-hydrogen | |||||
| protein | 10486 | 10488 | |||
| ligand | 115 | 64 | |||
| r.m.s. deviation, bonds (Å) | 0.009 | 0.009 | |||
| r.m.s. deviation, angles (°) | 1.57 | 1.33 | |||
| Ramachandran plot (%) | |||||
| most favored regions | 77.0 | 78.2 | |||
| additionally allowed | 20.6 | 19.4 | |||
| generously allowed | 1.9 | 1.9 | |||
| disallowed regions | 0.5 | 0.5 | |||
| Average B-factor (Å2) | 75.2 | 67.4 | |||
| Range of B-factors (Å2) | 32 – 125 | 14 – 135 | |||
a
Rmerge = ∑ ∑ I(h)j − <I(h)>/∑I(h), where I(h)j is the jth measurement of diffraction intensity of reflection h and <I(h)> is the average intensity of reflection h for all j measurements.
b
Rwork = ∑ (|Fo| − |Fc|)/∑ |Fo|.
c
Rfree is calculated using a test set of 5% of the reflection excluded from refinement.