1AU3
CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | SIEMENS |
| Temperature [K] | 293 |
| Detector technology | AREA DETECTOR |
| Collection date | 1996-04 |
| Detector | SIEMENS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.840, 50.990, 103.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.500 |
| R-factor | 0.193 |
| Rwork | 0.193 |
| R-free | 0.35300 |
| Structure solution method | MR |
| Starting model (for MR) | 1atk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 24.300 * |
| Data reduction software | XENGEN |
| Data scaling software | XENGEN |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.630 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.096 | 0.240 |
| Number of reflections | 23246 | |
| <I/σ(I)> | 8.8 | 1.7 |
| Completeness [%] | 89.0 | 91 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 7 | 28% MPD, 0.1M MES, 0.1M TRIS-HCL, PH 7.0 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | MPD | 28 (%) | |
| 2 | 1 | 1 | MES | 0.1 (M) | |
| 3 | 1 | 1 | Tris | 0.1 (M) |
