1B8Y
X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 293 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-06-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 69.970, 69.970, 77.670 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.000 |
| R-factor | 0.197 * |
| Rwork | 0.197 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 2.600 |
| Data reduction software | XDS |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.091 * | 0.340 * |
| Total number of observations | 142019 * | |
| Number of reflections | 13572 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 10.5 | 9.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6.5 | pH 6.5, VAPOR DIFFUSION, HANGING DROP |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | PEG 8000 | ||
| 2 | 1 | 1 | SODIUM CACODYLATE | ||
| 3 | 1 | 1 | (NH4)2SO4 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein-inhibitor complex | 0.5-1 (mM) | |
| 2 | 1 | drop | PEG8000 | 10-15 (%) | |
| 3 | 1 | drop | ammonium sulfate | 0.05 (M) | |
| 4 | 1 | drop | sodium cacodylate | 0.05 (M) | |
| 5 | 1 | reservoir | PEG8000 | 20-30 (%) | |
| 6 | 1 | reservoir | ammonium sulfate | 0.1 (M) | |
| 7 | 1 | reservoir | sodium cacodylate | 0.1 (M) |
