1D6R
CRYSTAL STRUCTURE OF CANCER CHEMOPREVENTIVE BOWMAN-BIRK INHIBITOR IN TERNARY COMPLEX WITH BOVINE TRYPSIN AT 2.3 A RESOLUTION. STRUCTURAL BASIS OF JANUS-FACED SERINE PROTEASE INHIBITOR SPECIFICITY
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-6A |
| Synchrotron site | Photon Factory |
| Beamline | BL-6A |
| Temperature [K] | 277 |
| Detector technology | DIFFRACTOMETER |
| Collection date | 1994-04-05 |
| Detector | WEISSENBERG |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 55.600, 55.600, 183.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.300 |
| R-factor | 0.152 |
| Rwork | 0.152 |
| R-free | 0.22600 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 27.262 * |
| Data reduction software | ROTAVATA |
| Data scaling software | WEIS |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.080 | |
| Total number of observations | 54604 * | |
| Number of reflections | 18001 * | |
| Completeness [%] | 82.3 | 60.9 |
| Redundancy | 4.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Microdialysis * | 8 | 18 * | PROTEIN SOLUTION: TRIS/CL, CACL2, MGSO4.7H2O, NAN3 PLUS PRECIPITANT PRECIPITANTS: (NH4)2SO4, MDP, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | protein | 0.2 (mM) | |
| 2 | 1 | 1 | ammonium sulfate | 12.5 (%sat) | |
| 3 | 1 | 1 | Tris-HCl | 25 (mM) | |
| 4 | 1 | 1 | 10 (mM) | ||
| 5 | 1 | 1 | 0.55 (M) | ||
| 6 | 1 | 1 | MDP | 1.6 (%(v/v)) | |
| 7 | 1 | 1 | 0.08 (%(w/v)) | ||
| 8 | 1 | 2 | ammonium sulfate | 37.5 (%sat) |
