1R64
The 2.2 A crystal structure of Kex2 protease in complex with Ac-Arg-Glu-Lys-boroArg peptidyl boronic acid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-06-19 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 113.541, 113.541, 364.971 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.197 |
| Rwork | 0.197 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ot5 |
| RMSD bond length | 0.010 * |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.050 | 0.270 |
| Number of reflections | 59902 | |
| <I/σ(I)> | 22.9 | 2.7 |
| Completeness [%] | 89.2 | 69.5 |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 25 * | Ammonium sulfate, DMSO, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 25 (mg/ml) | |
| 2 | 1 | drop | bis-tris | 40 (mM) | pH7.2 |
| 3 | 1 | drop | 10 (mM) | ||
| 4 | 1 | drop | 2 (mM) | ||
| 5 | 1 | reservoir | ammonium sulfate | 2.1 (M) | |
| 6 | 1 | reservoir | DMSO | 3 (%) |
