1LW6
Crystal Structure of the Complex of Subtilisin BPN' with Chymotrypsin Inhibitor 2 at 1.5 Angstrom Resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-07-21 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.332, 56.597, 118.635 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.700 * - 1.500 |
| R-factor | 0.17 |
| Rwork | 0.169 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2sni |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA) |
| Phasing software | CNS |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.700 * | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.072 * | 0.340 * |
| Number of reflections | 57374 | |
| <I/σ(I)> | 15.3 | 4.3 |
| Completeness [%] | 96.8 | 88.9 |
| Redundancy | 6.5 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 * | 4 * | PEG 8000, ammonium sulfate, sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | 10 (mM) | pH5.8 | |
| 2 | 1 | drop | protein | 6.5 (mg/ml) | |
| 3 | 1 | reservoir | ammonium sulfate | 0.2 (M) | |
| 4 | 1 | reservoir | sodium cacodylate | 0.1 (M) | pH6.5 |
| 5 | 1 | reservoir | PEG8000 | 30 (%) |
