4LXB
Crystal Structure Analysis of thrombin in complex with compound D58
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-06-25 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.623, 71.274, 72.858 |
| Unit cell angles | 90.00, 100.84, 90.00 |
Refinement procedure
| Resolution | 34.680 - 1.610 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.22840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.670 |
| High resolution limit [Å] | 1.610 | 3.470 | 1.610 |
| Rmerge | 0.049 | 0.027 | 0.672 |
| Number of reflections | 38471 | ||
| <I/σ(I)> | 12.7 | ||
| Completeness [%] | 83.4 | 66.6 | 86.3 |
| Redundancy | 7.3 | 7.1 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 0.1 M SODIUM PHASPHATE PH=7.3, 20% PEG8000, 5MG/ML THROMBIN, 0.2 M NACL, 1 mM INHIBNITOR, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
