7NMQ
Bacillus cereus HblL1 toxin component
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.660, 72.960, 133.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.050 - 1.360 |
| R-factor | 0.1641 |
| Rwork | 0.162 |
| R-free | 0.19940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5kud |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.686 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.050 | 63.970 | 1.380 |
| High resolution limit [Å] | 1.360 | 7.450 | 1.360 |
| Rmerge | 0.063 | 0.022 | 1.357 |
| Rmeas | 0.070 | 0.025 | 1.534 |
| Rpim | 0.029 | 0.011 | 0.701 |
| Total number of observations | 2873 | 16876 | |
| Number of reflections | 77106 | 565 | 3698 |
| <I/σ(I)> | 12.5 | 36 | 1 |
| Completeness [%] | 99.3 | 98.6 | 99 |
| Redundancy | 5.5 | 5.1 | 4.6 |
| CC(1/2) | 0.999 | 0.999 | 0.397 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M cacodylate Bis Tris propionate, 25% w/v PEG 1500, pH 4.0 |
