1R0R
1.1 Angstrom Resolution Structure of the Complex Between the Protein Inhibitor, OMTKY3, and the Serine Protease, Subtilisin Carlsberg
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-03-15 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 62.329, 70.810, 127.476 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.250 - 1.100 |
| R-factor | 0.15873 |
| Rwork | 0.158 |
| R-free | 0.18400 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.475 |
| Data reduction software | HKL-2000 |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.250 | 1.150 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.094 * | 0.240 |
| Total number of observations | 305107 * | |
| Number of reflections | 101307 * | |
| <I/σ(I)> | 5.76 | 1.01 |
| Completeness [%] | 94.1 | 92.9 |
| Redundancy | 3.01 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 * | 293 | 0.2 M ammonium dihydrogen phosphate, 0.1 M Tris, and 50%(v/v) 2-methyl-2,4-pentanediol (MPD), pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 30 (mg/ml) | |
| 2 | 1 | drop | MES | 20 (mM) | pH6.0 |
| 3 | 1 | drop | 150 (mM) | ||
| 4 | 1 | reservoir | ammonium dihydrogen phosphate | 0.2 (M) | |
| 5 | 1 | reservoir | Tris | 0.1 (M) | pH8.5 |
| 6 | 1 | reservoir | MPD | 50 (%(v/v)) |
