1AYU
CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR
Experimental procedure
Source type | ROTATING ANODE |
Source details | SIEMENS |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1996-02 |
Detector | SIEMENS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.330, 51.300, 103.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 6.000 - 2.200 |
R-factor | 0.208 |
Rwork | 0.208 |
R-free | 0.31800 |
Structure solution method | MR |
Starting model (for MR) | 1atk |
RMSD bond length | 0.009 |
RMSD bond angle | 23.900 * |
Data reduction software | XENGEN |
Data scaling software | XENGEN |
Phasing software | X-PLOR (3.1) |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 2.440 |
High resolution limit [Å] | 2.200 | 2.220 |
Rmerge | 0.110 | 0.240 |
Number of reflections | 9452 | |
<I/σ(I)> | 11 | 4 |
Completeness [%] | 98.0 | 93 |
Redundancy | 3 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion * | 7 | 20 * | 30% MPD, 0.1M MES, 0.1M TRIS-HCL, PH7.0 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | inhibitor | 8 (mg/ml) | |
2 | 1 | reservoir | MPD | 30 (%) | |
3 | 1 | reservoir | MES | 0.1 (M) | |
4 | 1 | reservoir | Tris-HCl | 0.1 (M) |