1CIZ
X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 87 |
| Detector technology | IMAGE PLATE |
| Collection date | 1997-01 |
| Detector | MAR scanner 300 mm plate |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 69.370, 69.370, 74.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 1.640 |
| R-factor | 0.209 * |
| Rwork | 0.209 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PROTEIN FROM 1B8Y |
| RMSD bond length | 0.009 |
| RMSD bond angle | 3.100 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.700 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.038 * | 0.120 * |
| Total number of observations | 80181 * | |
| Number of reflections | 20986 * | |
| <I/σ(I)> | 22.9 | 11.2 |
| Completeness [%] | 92.3 | 92.4 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6.5 | pH 6.5 |
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) |
