Table I.
Data Collection and Refinement Statistics
| Crystal Form #2 – Apo NotI (Dimer per asymmetric unit) | |||||
|---|---|---|---|---|---|
| Crystal | Native | Semet | HgCN2 | ||
| λ1 – Peak | λ2 – Inflection | λ3 – Remote | |||
| ALS Beamline | 5.0.1 | 5.0.2 | 5.0.2 | 5.0.2 | 5.0.2 |
| Wavelength (Å) | 1.0000 | 0.9804 | 0.9805 | 0.9744 | 1.0048 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 |
| a = b, c (Å) | 75.0, 274.8 | 74.6, 273.2 | 74.7, 273.6 | 74.9, 274.1 | 75.0, 273.7 |
| Resolution (Å)* | 50.0 – 2.86 (2.96–2.86) | 50.0 – 2.80 (2.85–2.80) | 50.0 – 2.80 (2.85–2.80) | 50.0 – 2.80 (2.90–2.80) | 50.0 – 3.30 (3.42–3.30) |
| Unique Reflections | 18,707 | 19,948 | 20,050 | 20,201 | 12,564 |
| Redundancy | 6.5 (5.5) | 16.1 (14.3) | 11.0 (9.6) | 26.0 (21.0) | 15.1 (15.4) |
| Completeness (%) | 97.6 (91.0) | 99.5 (98.4) | 99.6 (99.4) | 99.6 (97.1) | 99.7 (100.0) |
| I/σ (I) | 25.1 (15.3) | 29.4 (8.8) | 25.1 (7.9) | 32.0 (7.9) | 21.2 (7.0) |
| Rmerge | 0.063 (0.192) | 0.089 (0.513) | 0.083 (0.424) | 0.109 (0.317) | 0.155 (0.469) |
| Rcryst | 26.2% | ||||
| Rfree (5% of reflections) | 33.5% | ||||
| Protein atoms / Ions | 5150 / 2 SO42− | ||||
| Rms deviation | |||||
| Bond length (Å) | 0.007 | ||||
| Bond angle (°) | 1.103 | ||||
| Crystal Form #1 – NotI–DNA Complex (Dimer plus 2bp DNA per asymmetric unit) | |||||
| Crystal | Native | Semet | |||
| λ1 – Peak | λ2 – Remote | ||||
| ALS Beamline | 8.2.1 | 5.0.2 | 5.0.2 | ||
| Wavelength (Å) | 1.5000 | 0.9794 | 0.9755 | ||
| Space group | P21 | P21 | P21 | ||
| a, b, c (Å) | 73.9, 81.7, 73.6 | 73.4, 81.0, 73.8 | 73.5, 81.1, 73.9 | ||
| β (°) | 99.5 | 98.9 | 98.9 | ||
| Resolution (Å) | 50.0 – 2.50 (2.59–2.50) | 50.0 – 3.00 (3.11–3.00) | 50.0 – 3.00 (3.11–3.00) | ||
| Unique Reflections | 29,473 | 16,881 | 16,852 | ||
| Redundancy | 6.8 (5.0) | 6.8 (4.7) | 7.1 (5.7) | ||
| Completeness (%) | 97.7 (82.2) | 96.6 (78.9) | 96.8 (79.5) | ||
| I/σ (I) | 27.7 (3.9) | 21.5 (3.1) | 25.2 (3.8) | ||
| Rmerge | 0.056 (0.274) | 0.088 (0.374) | 0.062 (0.333) | ||
| Rcryst | 22.3% | ||||
| Rfree (5% of reflections) | 27.7% | ||||
| Protein atoms / DNA / waters | 5532 / 896 / 145 | ||||
| Rms deviation | |||||
| Bond length (Å) | 0.007 | ||||
| Bond angle (°) | 1.094 | ||||
*
Numbers in parentheses represent values in the highest resolution shell.