1C1S
RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-12-16 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 55.350, 55.350, 109.800 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 7.500 - 1.630 |
| R-factor | 0.185 |
| Rwork | 0.185 |
| R-free | 0.20600 |
| Structure solution method | DIFFERENCE FOURIER PLUS REFINEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 25.900 * |
| Data reduction software | bioteX ((MSC)) |
| Data scaling software | bioteX |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.600 | 1.700 |
| High resolution limit [Å] | 1.330 | 1.630 |
| Rmerge | 0.112 | 0.282 |
| Total number of observations | 56042 * | |
| Number of reflections | 23706 | |
| <I/σ(I)> | 5.3 | 1.5 |
| Completeness [%] | 67.0 | 41.8 |
| Redundancy | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, hanging drop * | 8.15 * | Mangel, W.F., (1990) Biochemistry, 29, 8351. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | trypsin | 60 (mg/ml) | |
| 2 | 1 | drop | Tris-HCl | 0.05 (M) | |
| 3 | 1 | drop | 0.3 (M) | ||
| 4 | 1 | drop | 0.006 (M) | ||
| 5 | 1 | drop | benzamidine | 0.06 (M) | |
| 6 | 1 | drop | enzyme | 1.3 (mM) | |
| 7 | 1 | reservoir | Tris-HCl | 0.05 (M) | |
| 8 | 1 | reservoir | 1.6-1.8 (M) |
