2THF
STRUCTURE OF HUMAN ALPHA-THROMBIN Y225F MUTANT BOUND TO D-PHE-PRO-ARG-CHLOROMETHYLKETONE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Collection date | 1998-04 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.100, 75.100, 81.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 6.000 - 2.100 |
| R-factor | 0.199 * |
| Rwork | 0.199 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ppb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 28.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.851) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.048 | 0.131 |
| Total number of observations | 68774 * | |
| Number of reflections | 18509 | |
| <I/σ(I)> | 10 | 3.5 |
| Completeness [%] | 94.1 | 89.6 |
| Redundancy | 2.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 7.5 | 20 * | mutants are inhibited by a 10-fold molar excess of H-D-Phe-Pro-Arg-chloromethylketone for 30 min at room temperature * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 3.3 (mg/ml) | |
| 2 | 1 | drop | MES | 5 (mM) | |
| 3 | 1 | drop | 250 (mM) | ||
| 4 | 1 | reservoir | PEG8000 | 20 (%) | |
| 5 | 1 | reservoir | zinc acetate | 0.1 (M) | |
| 6 | 1 | reservoir | cacodylate | 0.1 (M) |
