1H8D
X-ray structure of the human alpha-thrombin complex with a tripeptide phosphonate inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX7.2 |
Synchrotron site | SRS |
Beamline | PX7.2 |
Temperature [K] | 100 |
Collection date | 1998-06-07 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 70.640, 71.600, 71.900 |
Unit cell angles | 90.00, 100.35, 90.00 |
Refinement procedure
Resolution | 8.000 * - 1.400 |
R-factor | 0.175 * |
Rwork | 0.170 |
R-free | 0.21500 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1hgt |
RMSD bond length | 0.008 |
RMSD bond angle | 1.200 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 8.000 * | 1.450 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.052 | 0.136 * |
Number of reflections | 66600 * | |
<I/σ(I)> | 23 | 6 |
Completeness [%] | 95.4 | 95.5 * |
Redundancy | 3 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.3 * | Skordalakes, E., (1997) J. Am. Chem. Soc., 119, 9935. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG8000 | 25 (%(w/v)) | |
2 | 1 | reservoir | ammonium phosphate | 0.05 (M) | |
3 | 1 | reservoir | sodium azide | 0.05 (M) |