1USN
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | SIEMENS |
| Temperature [K] | 293 |
| Detector technology | AREA DETECTOR |
| Collection date | 1995-11-15 |
| Detector | SIEMENS |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 72.120, 72.120, 192.060 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.800 |
| R-factor | 0.189 |
| Rwork | 0.189 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PROTEIN COMPONENT OF STROMELYSIN-1 MODEL (J. W. BECKER ET AL.; 1SLN) |
| RMSD bond length | 0.018 |
| RMSD bond angle | 0.040 |
| Data reduction software | XENGEN |
| Data scaling software | XENGEN |
| Phasing software | X-PLOR |
| Refinement software | PROFFT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.710 |
| High resolution limit [Å] | 1.600 | 1.610 |
| Rmerge | 0.075 * | 0.239 * |
| Total number of observations | 96250 * | |
| Number of reflections | 20522 | |
| <I/σ(I)> | 10.4 | 1.83 |
| Completeness [%] | 95.0 | 49 |
| Redundancy | 4.69 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | enzyme | 14.8 (mg/ml) | |
| 10 | 1 | reservoir | PEG6000 | 20-25 (%) | |
| 2 | 1 | drop | HEPES | 10 (mM) | |
| 3 | 1 | drop | 5 (mM) | ||
| 4 | 1 | drop | 2 (mM) | ||
| 5 | 1 | drop | 0.02 (%) | ||
| 6 | 1 | drop | PNU-142372 | 25 (mg/ml) | |
| 7 | 1 | drop | PEG400 | 100 (%) | |
| 8 | 1 | reservoir | 0.1 (M) | ||
| 9 | 1 | reservoir | HEPES | 0.1 (M) |
